[(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

C23H29N3O3 — CID 45235456

IUPAC[(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-29-20-10-8-18(9-11-20)23(28)26-16-21(22(27)17-26)25-13-5-12-24(14-15-25)19-6-3-2-4-7-19/h2-4,6-11,21-22,27H,5,12-17H2,1H3/t21-,22-/m0/s1
InChIKeySMPQTLDBAVDLCF-VXKWHMMOSA-N
MW395.50 g/mol
LogP2.09
Rot. Bonds4

About [(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone

[(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 45235456) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID45235456
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name[(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-29-20-10-8-18(9-11-20)23(28)26-16-21(22(27)17-26)25-13-5-12-24(14-15-25)19-6-3-2-4-7-19/h2-4,6-11,21-22,27H,5,12-17H2,1H3/t21-,22-/m0/s1
InChIKeySMPQTLDBAVDLCF-VXKWHMMOSA-N
XLogP2.09
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)-[4-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone;oxalic acid
CID 2910930
[(3S,4S)-3-hydroxy-4-(4-pyrazin-2-ylpiperazin-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 74229897
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
cyclopropyl-[(3R,4R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]methanone
CID 110108718
(4-chlorophenyl)-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-4-hydroxypyrrolidin-1-yl]methanone
CID 68513632
[(3R,4R)-3-hydroxy-4-[4-(pyridin-2-ylmethoxy)piperidin-1-yl]pyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 133132232
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55918017
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793
(4-methoxyphenyl)-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462226
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzamide
CID 109043150
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone (CID 45235456) is [(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2C[C@H](O)[C@@H](N3CCCN(c4ccccc4)CC3)C2)cc1.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is SMPQTLDBAVDLCF-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-29-20-10-8-18(9-11-20)23(28)26-16-21(22(27)17-26)25-13-5-12-24(14-15-25)19-6-3-2-4-7-19/h2-4,6-11,21-22,27H,5,12-17H2,1H3/t21-,22-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone?
[(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 395.50 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-(4-phenyl-1,4-diazepan-1-yl)pyrrolidin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 45235456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).