(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide

C26H27ClN4O2 — CID 162643784

IUPAC(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(Nc1cccnc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIInChI=1S/C26H27ClN4O2/c27-22-6-8-24(9-7-22)33-25-5-1-3-19(13-25)15-30-12-10-20-17-31(18-21(20)16-30)26(32)29-23-4-2-11-28-14-23/h1-9,11,13-14,20-21H,10,12,15-18H2,(H,29,32)/t20-,21-/m0/s1
InChIKeyPLFZJRIMEDNTJO-SFTDATJTSA-N
MW462.98 g/mol
LogP5.51
Rot. Bonds5

About (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide

(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 162643784) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID162643784
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(Nc1cccnc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIInChI=1S/C26H27ClN4O2/c27-22-6-8-24(9-7-22)33-25-5-1-3-19(13-25)15-30-12-10-20-17-31(18-21(20)16-30)26(32)29-23-4-2-11-28-14-23/h1-9,11,13-14,20-21H,10,12,15-18H2,(H,29,32)/t20-,21-/m0/s1
InChIKeyPLFZJRIMEDNTJO-SFTDATJTSA-N
XLogP5.51
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide (CID 162643784) is (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide is O=C(Nc1cccnc1)N1C[C@@H]2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1.
What is the InChIKey of (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is PLFZJRIMEDNTJO-SFTDATJTSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c27-22-6-8-24(9-7-22)33-25-5-1-3-19(13-25)15-30-12-10-20-17-31(18-21(20)16-30)26(32)29-23-4-2-11-28-14-23/h1-9,11,13-14,20-21H,10,12,15-18H2,(H,29,32)/t20-,21-/m0/s1.
What are the key properties of (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide?
(3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 462.98 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-[[3-(4-chlorophenoxy)phenyl]methyl]-N-pyridin-3-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 162643784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).