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

C24H23ClN4O3 — CID 146120498

IUPAC(3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
SMILESCc1nccc(OC[C@@H]2CN(C(=O)Nc3ccccc3Cl)[C@H]3c4ccccc4OC[C@@H]23)n1
InChIInChI=1S/C24H23ClN4O3/c1-15-26-11-10-22(27-15)32-13-16-12-29(24(30)28-20-8-4-3-7-19(20)25)23-17-6-2-5-9-21(17)31-14-18(16)23/h2-11,16,18,23H,12-14H2,1H3,(H,28,30)/t16-,18-,23-/m0/s1
InChIKeyUGQWVZJETVVPKE-CEXJFXJFSA-N
MW450.93 g/mol
LogP4.73
Rot. Bonds4

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

(3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide (PubChem CID 146120498) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is (3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide.

Molecular Properties

Compound Name(3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
PubChem CID146120498
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name(3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide
SMILESCc1nccc(OC[C@@H]2CN(C(=O)Nc3ccccc3Cl)[C@H]3c4ccccc4OC[C@@H]23)n1
InChIInChI=1S/C24H23ClN4O3/c1-15-26-11-10-22(27-15)32-13-16-12-29(24(30)28-20-8-4-3-7-19(20)25)23-17-6-2-5-9-21(17)31-14-18(16)23/h2-11,16,18,23H,12-14H2,1H3,(H,28,30)/t16-,18-,23-/m0/s1
InChIKeyUGQWVZJETVVPKE-CEXJFXJFSA-N
XLogP4.73
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-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-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The IUPAC name of (3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide (CID 146120498) is (3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-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-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The canonical SMILES for (3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide is Cc1nccc(OC[C@@H]2CN(C(=O)Nc3ccccc3Cl)[C@H]3c4ccccc4OC[C@@H]23)n1.
What is the InChIKey of (3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
The InChIKey is UGQWVZJETVVPKE-CEXJFXJFSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-15-26-11-10-22(27-15)32-13-16-12-29(24(30)28-20-8-4-3-7-19(20)25)23-17-6-2-5-9-21(17)31-14-18(16)23/h2-11,16,18,23H,12-14H2,1H3,(H,28,30)/t16-,18-,23-/m0/s1.
What are the key properties of (3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide?
(3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide has a molecular weight of 450.93 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-N-(2-chlorophenyl)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-1-carboxamide is sourced from PubChem (CID 146120498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).