tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate

C40H58N8O4 — CID 87055449

IUPACtert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3cccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)c3)nc2N1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C40H58N8O4/c1-27-38(50)44(5)34-15-16-35(43-36(34)48(27)33-17-19-47(20-18-33)39(51)52-40(2,3)4)41-31-8-6-7-29(25-31)37(49)42-30-11-13-32(14-12-30)46-23-21-45(22-24-46)26-28-9-10-28/h6-8,15-16,25,27-28,30,32-33H,9-14,17-24,26H2,1-5H3,(H,41,43)(H,42,49)/t27-,30?,32?/m1/s1
InChIKeyQNRNAZFJLOMERO-BNQSOOPWSA-N
MW714.96 g/mol
LogP5.46
Rot. Bonds8

About tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate (PubChem CID 87055449) has the molecular formula C40H58N8O4 and a molecular weight of 714.96 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
PubChem CID87055449
Molecular FormulaC40H58N8O4
Molecular Weight714.96 g/mol
Exact Mass714.46
IUPAC Nametert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate
SMILESC[C@@H]1C(=O)N(C)c2ccc(Nc3cccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)c3)nc2N1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C40H58N8O4/c1-27-38(50)44(5)34-15-16-35(43-36(34)48(27)33-17-19-47(20-18-33)39(51)52-40(2,3)4)41-31-8-6-7-29(25-31)37(49)42-30-11-13-32(14-12-30)46-23-21-45(22-24-46)26-28-9-10-28/h6-8,15-16,25,27-28,30,32-33H,9-14,17-24,26H2,1-5H3,(H,41,43)(H,42,49)/t27-,30?,32?/m1/s1
InChIKeyQNRNAZFJLOMERO-BNQSOOPWSA-N
XLogP5.46
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate 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 tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate (CID 87055449) is tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate is C[C@@H]1C(=O)N(C)c2ccc(Nc3cccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)c3)nc2N1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
The InChIKey is QNRNAZFJLOMERO-BNQSOOPWSA-N. The full InChI is InChI=1S/C40H58N8O4/c1-27-38(50)44(5)34-15-16-35(43-36(34)48(27)33-17-19-47(20-18-33)39(51)52-40(2,3)4)41-31-8-6-7-29(25-31)37(49)42-30-11-13-32(14-12-30)46-23-21-45(22-24-46)26-28-9-10-28/h6-8,15-16,25,27-28,30,32-33H,9-14,17-24,26H2,1-5H3,(H,41,43)(H,42,49)/t27-,30?,32?/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate has a molecular weight of 714.96 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-6-[3-[[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]carbamoyl]anilino]-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 87055449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).