(3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide

C23H25ClN2O3 — CID 146120561

IUPAC(3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1C[C@@H](COCC2CC2)[C@@H]2COc3ccccc3[C@@H]21
InChIInChI=1S/C23H25ClN2O3/c24-19-6-2-3-7-20(19)25-23(27)26-11-16(13-28-12-15-9-10-15)18-14-29-21-8-4-1-5-17(21)22(18)26/h1-8,15-16,18,22H,9-14H2,(H,25,27)/t16-,18-,22-/m0/s1
InChIKeyQYZIPDIZLUXMMS-ZJBJCVSYSA-N
MW412.92 g/mol
LogP4.98
Rot. Bonds5

About (3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide

(3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide (PubChem CID 146120561) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is (3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
PubChem CID146120561
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name(3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
SMILESO=C(Nc1ccccc1Cl)N1C[C@@H](COCC2CC2)[C@@H]2COc3ccccc3[C@@H]21
InChIInChI=1S/C23H25ClN2O3/c24-19-6-2-3-7-20(19)25-23(27)26-11-16(13-28-12-15-9-10-15)18-14-29-21-8-4-1-5-17(21)22(18)26/h1-8,15-16,18,22H,9-14H2,(H,25,27)/t16-,18-,22-/m0/s1
InChIKeyQYZIPDIZLUXMMS-ZJBJCVSYSA-N
XLogP4.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The IUPAC name of (3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide (CID 146120561) is (3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide.
What is the SMILES notation for (3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The canonical SMILES for (3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide is O=C(Nc1ccccc1Cl)N1C[C@@H](COCC2CC2)[C@@H]2COc3ccccc3[C@@H]21.
What is the InChIKey of (3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The InChIKey is QYZIPDIZLUXMMS-ZJBJCVSYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c24-19-6-2-3-7-20(19)25-23(27)26-11-16(13-28-12-15-9-10-15)18-14-29-21-8-4-1-5-17(21)22(18)26/h1-8,15-16,18,22H,9-14H2,(H,25,27)/t16-,18-,22-/m0/s1.
What are the key properties of (3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
(3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-N-(2-chlorophenyl)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide is sourced from PubChem (CID 146120561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).