4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one

C29H35N3O3 — CID 68549854

IUPAC4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCCC(CC(C)(C)O)(c2ccccc2)NC1=O
InChIInChI=1S/C29H35N3O3/c1-21(22-11-13-23(14-12-22)24-15-18-31(4)26(33)19-24)32-17-8-16-29(30-27(32)34,20-28(2,3)35)25-9-6-5-7-10-25/h5-7,9-15,18-19,21,35H,8,16-17,20H2,1-4H3,(H,30,34)/t21-,29?/m0/s1
InChIKeyKCUGSCGBHJEUIP-TYKNXJODSA-N
MW473.62 g/mol
LogP4.98
Rot. Bonds6

About 4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one

4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one (PubChem CID 68549854) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one.

Molecular Properties

Compound Name4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one
PubChem CID68549854
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one
SMILESC[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCCC(CC(C)(C)O)(c2ccccc2)NC1=O
InChIInChI=1S/C29H35N3O3/c1-21(22-11-13-23(14-12-22)24-15-18-31(4)26(33)19-24)32-17-8-16-29(30-27(32)34,20-28(2,3)35)25-9-6-5-7-10-25/h5-7,9-15,18-19,21,35H,8,16-17,20H2,1-4H3,(H,30,34)/t21-,29?/m0/s1
InChIKeyKCUGSCGBHJEUIP-TYKNXJODSA-N
XLogP4.98
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one?
The IUPAC name of 4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one (CID 68549854) is 4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one.
What is the SMILES notation for 4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one?
The canonical SMILES for 4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one is C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCCC(CC(C)(C)O)(c2ccccc2)NC1=O.
What is the InChIKey of 4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one?
The InChIKey is KCUGSCGBHJEUIP-TYKNXJODSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-21(22-11-13-23(14-12-22)24-15-18-31(4)26(33)19-24)32-17-8-16-29(30-27(32)34,20-28(2,3)35)25-9-6-5-7-10-25/h5-7,9-15,18-19,21,35H,8,16-17,20H2,1-4H3,(H,30,34)/t21-,29?/m0/s1.
What are the key properties of 4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one?
4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one has a molecular weight of 473.62 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-2-methylpropyl)-1-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-4-phenyl-1,3-diazepan-2-one is sourced from PubChem (CID 68549854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).