[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone

C24H22ClNO3 — CID 172670850

IUPAC[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone
SMILESCOc1ccc(Cl)c(-c2ccc(C(=O)N3C[C@H]4COC[C@H]4C3)c3ccccc23)c1
InChIInChI=1S/C24H22ClNO3/c1-28-17-6-9-23(25)22(10-17)20-7-8-21(19-5-3-2-4-18(19)20)24(27)26-11-15-13-29-14-16(15)12-26/h2-10,15-16H,11-14H2,1H3/t15-,16+
InChIKeyWWTYKLUAAMAGQS-IYBDPMFKSA-N
MW407.90 g/mol
LogP4.89
Rot. Bonds3

About [(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone

[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone (PubChem CID 172670850) has the molecular formula C24H22ClNO3 and a molecular weight of 407.90 g/mol. Its IUPAC name is [(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone
PubChem CID172670850
Molecular FormulaC24H22ClNO3
Molecular Weight407.90 g/mol
Exact Mass407.13
IUPAC Name[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone
SMILESCOc1ccc(Cl)c(-c2ccc(C(=O)N3C[C@H]4COC[C@H]4C3)c3ccccc23)c1
InChIInChI=1S/C24H22ClNO3/c1-28-17-6-9-23(25)22(10-17)20-7-8-21(19-5-3-2-4-18(19)20)24(27)26-11-15-13-29-14-16(15)12-26/h2-10,15-16H,11-14H2,1H3/t15-,16+
InChIKeyWWTYKLUAAMAGQS-IYBDPMFKSA-N
XLogP4.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone with MolForge

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Related Compounds

[(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone
CID 124795503
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-4-methoxyphenyl)methanone
CID 120659181
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(2-hydroxy-4-methoxyphenyl)methanone
CID 102937319
2-(2-chloro-5-methoxyphenyl)-5-fluorobenzoic acid
CID 53227485
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
(2-amino-4-methoxyphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 115413472
[(3aS,6aS)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(2-chloro-5-methoxyphenyl)methanone
CID 124813107
[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-[5-(2,4-dichlorophenyl)naphthalen-1-yl]methanone
CID 172656003
(2,5-dimethoxyphenyl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 39910406
(2-chlorophenyl)-[4-(8-methoxybenzo[b][1,4]benzoxazepin-6-yl)-1,4-diazepan-1-yl]methanone
CID 42688622
(2-bromo-5-methoxyphenyl)-[3-[(3-chloro-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 122247840

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone?
The IUPAC name of [(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone (CID 172670850) is [(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone.
What is the SMILES notation for [(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone?
The canonical SMILES for [(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone is COc1ccc(Cl)c(-c2ccc(C(=O)N3C[C@H]4COC[C@H]4C3)c3ccccc23)c1.
What is the InChIKey of [(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone?
The InChIKey is WWTYKLUAAMAGQS-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H22ClNO3/c1-28-17-6-9-23(25)22(10-17)20-7-8-21(19-5-3-2-4-18(19)20)24(27)26-11-15-13-29-14-16(15)12-26/h2-10,15-16H,11-14H2,1H3/t15-,16+.
What are the key properties of [(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone?
[(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone has a molecular weight of 407.90 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-[4-(2-chloro-5-methoxyphenyl)naphthalen-1-yl]methanone is sourced from PubChem (CID 172670850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).