[(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone

C23H22N4O3 — CID 146120527

IUPAC[(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone
SMILESCc1nccc(OC[C@@H]2CN(C(=O)c3cccnc3)[C@H]3c4ccccc4OC[C@@H]23)n1
InChIInChI=1S/C23H22N4O3/c1-15-25-10-8-21(26-15)30-13-17-12-27(23(28)16-5-4-9-24-11-16)22-18-6-2-3-7-20(18)29-14-19(17)22/h2-11,17,19,22H,12-14H2,1H3/t17-,19-,22-/m0/s1
InChIKeyWUUMICHBFNEGSB-JLMWRMLUSA-N
MW402.45 g/mol
LogP3.08
Rot. Bonds4

About [(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone

[(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone (PubChem CID 146120527) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone
PubChem CID146120527
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name[(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone
SMILESCc1nccc(OC[C@@H]2CN(C(=O)c3cccnc3)[C@H]3c4ccccc4OC[C@@H]23)n1
InChIInChI=1S/C23H22N4O3/c1-15-25-10-8-21(26-15)30-13-17-12-27(23(28)16-5-4-9-24-11-16)22-18-6-2-3-7-20(18)29-14-19(17)22/h2-11,17,19,22H,12-14H2,1H3/t17-,19-,22-/m0/s1
InChIKeyWUUMICHBFNEGSB-JLMWRMLUSA-N
XLogP3.08
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[(3S,3aS,9bR)-3-(cyclopropylmethoxymethyl)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-4-ylmethanone
CID 146120595
(5-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-pyridin-3-ylmethanone
CID 110872036
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 171908837
[2-(chloromethyl)-5-methylmorpholin-4-yl]-pyridin-3-ylmethanone
CID 81211730
[(3aR,4S,6aS)-4-(2-methylphenyl)-5-(pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(3-hydroxycyclobutyl)methanone
CID 171910594
(2,5-dimethylmorpholin-4-yl)-pyridin-3-ylmethanone
CID 110727642
11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl(pyridin-3-yl)methanone
CID 122270369
(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-[3-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260848
[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98780270
2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371830
[2-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 110270750

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone (CID 146120527) is [(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone is Cc1nccc(OC[C@@H]2CN(C(=O)c3cccnc3)[C@H]3c4ccccc4OC[C@@H]23)n1.
What is the InChIKey of [(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone?
The InChIKey is WUUMICHBFNEGSB-JLMWRMLUSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-15-25-10-8-21(26-15)30-13-17-12-27(23(28)16-5-4-9-24-11-16)22-18-6-2-3-7-20(18)29-14-19(17)22/h2-11,17,19,22H,12-14H2,1H3/t17-,19-,22-/m0/s1.
What are the key properties of [(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone?
[(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone has a molecular weight of 402.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,9bR)-3-[(2-methylpyrimidin-4-yl)oxymethyl]-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 146120527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).