[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid

C93H125N21O13 — CID 159469782

IUPAC[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC[C@H]4CN5CCC[C@@H]5CO4)c4c3OCC4)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC[C@H]4CN5CCC[C@@H]5CO4)c4c3OCC4)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)c4c3OCC4)nc2N1C1CCCC1.NC[C@H]1CN2CCC[C@@H]2CO1
InChIInChI=1S/2C31H41N7O4.C23H27N5O4.C8H16N2O/c2*1-3-25-30(40)36(2)26-16-33-31(35-28(26)38(25)19-7-4-5-8-19)34-24-11-10-23(22-12-14-41-27(22)24)29(39)32-15-21-17-37-13-6-9-20(37)18-42-21;1-3-17-21(29)27(2)18-12-24-23(26-20(18)28(17)13-6-4-5-7-13)25-16-9-8-15(22(30)31)14-10-11-32-19(14)16;9-4-8-5-10-3-1-2-7(10)6-11-8/h2*10-11,16,19-21,25H,3-9,12-15,17-18H2,1-2H3,(H,32,39)(H,33,34,35);8-9,12-13,17H,3-7,10-11H2,1-2H3,(H,30,31)(H,24,25,26);7-8H,1-6,9H2/t2*20-,21+,25-;17-;7-,8+/m1111/s1
InChIKeyLVQSAQNQSKUFKK-AFRLUYOYSA-N
MW1745.16 g/mol
LogP9.67
Rot. Bonds20

About [(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid

[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid (PubChem CID 159469782) has the molecular formula C93H125N21O13 and a molecular weight of 1745.16 g/mol. Its IUPAC name is [(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid
PubChem CID159469782
Molecular FormulaC93H125N21O13
Molecular Weight1745.16 g/mol
Exact Mass1743.98
IUPAC Name[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC[C@H]4CN5CCC[C@@H]5CO4)c4c3OCC4)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC[C@H]4CN5CCC[C@@H]5CO4)c4c3OCC4)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)c4c3OCC4)nc2N1C1CCCC1.NC[C@H]1CN2CCC[C@@H]2CO1
InChIInChI=1S/2C31H41N7O4.C23H27N5O4.C8H16N2O/c2*1-3-25-30(40)36(2)26-16-33-31(35-28(26)38(25)19-7-4-5-8-19)34-24-11-10-23(22-12-14-41-27(22)24)29(39)32-15-21-17-37-13-6-9-20(37)18-42-21;1-3-17-21(29)27(2)18-12-24-23(26-20(18)28(17)13-6-4-5-7-13)25-16-9-8-15(22(30)31)14-10-11-32-19(14)16;9-4-8-5-10-3-1-2-7(10)6-11-8/h2*10-11,16,19-21,25H,3-9,12-15,17-18H2,1-2H3,(H,32,39)(H,33,34,35);8-9,12-13,17H,3-7,10-11H2,1-2H3,(H,30,31)(H,24,25,26);7-8H,1-6,9H2/t2*20-,21+,25-;17-;7-,8+/m1111/s1
InChIKeyLVQSAQNQSKUFKK-AFRLUYOYSA-N
XLogP9.67
TPSA370.70 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001745.16
LogP ≤ 59.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Analyze [(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The IUPAC name of [(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid (CID 159469782) is [(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for [(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The canonical SMILES for [(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC[C@H]4CN5CCC[C@@H]5CO4)c4c3OCC4)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC[C@H]4CN5CCC[C@@H]5CO4)c4c3OCC4)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)c4c3OCC4)nc2N1C1CCCC1.NC[C@H]1CN2CCC[C@@H]2CO1.
What is the InChIKey of [(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The InChIKey is LVQSAQNQSKUFKK-AFRLUYOYSA-N. The full InChI is InChI=1S/2C31H41N7O4.C23H27N5O4.C8H16N2O/c2*1-3-25-30(40)36(2)26-16-33-31(35-28(26)38(25)19-7-4-5-8-19)34-24-11-10-23(22-12-14-41-27(22)24)29(39)32-15-21-17-37-13-6-9-20(37)18-42-21;1-3-17-21(29)27(2)18-12-24-23(26-20(18)28(17)13-6-4-5-7-13)25-16-9-8-15(22(30)31)14-10-11-32-19(14)16;9-4-8-5-10-3-1-2-7(10)6-11-8/h2*10-11,16,19-21,25H,3-9,12-15,17-18H2,1-2H3,(H,32,39)(H,33,34,35);8-9,12-13,17H,3-7,10-11H2,1-2H3,(H,30,31)(H,24,25,26);7-8H,1-6,9H2/t2*20-,21+,25-;17-;7-,8+/m1111/s1.
What are the key properties of [(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid?
[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid has a molecular weight of 1745.16 g/mol, XLogP of 9.67, 20 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 159469782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).