N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide

C21H27N3O3 — CID 97379074

IUPACN-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc(CN2C[C@@H](NC(=O)c3cccn3C)[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C21H27N3O3/c1-23-11-3-5-19(23)21(25)22-17-14-24(18-6-4-12-27-20(17)18)13-15-7-9-16(26-2)10-8-15/h3,5,7-11,17-18,20H,4,6,12-14H2,1-2H3,(H,22,25)/t17-,18-,20-/m1/s1
InChIKeyOOJLYLSWEXOAKH-QWFCFKBJSA-N
MW369.47 g/mol
LogP2.20
Rot. Bonds5

About N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide

N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 97379074) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
PubChem CID97379074
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide
SMILESCOc1ccc(CN2C[C@@H](NC(=O)c3cccn3C)[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C21H27N3O3/c1-23-11-3-5-19(23)21(25)22-17-14-24(18-6-4-12-27-20(17)18)13-15-7-9-16(26-2)10-8-15/h3,5,7-11,17-18,20H,4,6,12-14H2,1-2H3,(H,22,25)/t17-,18-,20-/m1/s1
InChIKeyOOJLYLSWEXOAKH-QWFCFKBJSA-N
XLogP2.20
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide (CID 97379074) is N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide is COc1ccc(CN2C[C@@H](NC(=O)c3cccn3C)[C@H]3OCCC[C@H]32)cc1.
What is the InChIKey of N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is OOJLYLSWEXOAKH-QWFCFKBJSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-23-11-3-5-19(23)21(25)22-17-14-24(18-6-4-12-27-20(17)18)13-15-7-9-16(26-2)10-8-15/h3,5,7-11,17-18,20H,4,6,12-14H2,1-2H3,(H,22,25)/t17-,18-,20-/m1/s1.
What are the key properties of N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide?
N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aR,7aR)-1-[(4-methoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 97379074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).