2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid

C30H37N5O5 — CID 137425505

IUPAC2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid
SMILESCOc1cccc(C2C(=O)N(c3ccc(-c4cnn(C5CCCCO5)c4)cc3)CCCN2CCN(C)C(=O)O)c1
InChIInChI=1S/C30H37N5O5/c1-32(30(37)38)16-17-33-14-6-15-34(29(36)28(33)23-7-5-8-26(19-23)39-2)25-12-10-22(11-13-25)24-20-31-35(21-24)27-9-3-4-18-40-27/h5,7-8,10-13,19-21,27-28H,3-4,6,9,14-18H2,1-2H3,(H,37,38)
InChIKeyNPICGQQYJCLTSL-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.65
Rot. Bonds8

About 2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid

2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid (PubChem CID 137425505) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid
PubChem CID137425505
Molecular FormulaC30H37N5O5
Molecular Weight547.66 g/mol
Exact Mass547.28
IUPAC Name2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid
SMILESCOc1cccc(C2C(=O)N(c3ccc(-c4cnn(C5CCCCO5)c4)cc3)CCCN2CCN(C)C(=O)O)c1
InChIInChI=1S/C30H37N5O5/c1-32(30(37)38)16-17-33-14-6-15-34(29(36)28(33)23-7-5-8-26(19-23)39-2)25-12-10-22(11-13-25)24-20-31-35(21-24)27-9-3-4-18-40-27/h5,7-8,10-13,19-21,27-28H,3-4,6,9,14-18H2,1-2H3,(H,37,38)
InChIKeyNPICGQQYJCLTSL-UHFFFAOYSA-N
XLogP4.65
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl]-N-methylcarbamate
CID 153496318
4-ethyl-3-(3-methoxyphenyl)-1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-1,4-diazepan-2-one
CID 175035179
4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]-1,4-diazepan-2-one
CID 146585182
1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]phenyl]-4-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1,4-diazepan-2-one
CID 137432706
[1-(3-methoxyphenyl)-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamic acid
CID 158341783
2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile
CID 162696548
(3S)-3-(3-methoxyphenyl)-1-(4-pyridin-4-ylphenyl)pyrrolidin-2-one
CID 125488307
3-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]propanoic acid
CID 124688481
1-(3-fluoro-5-methoxyphenyl)-3-[1-(oxan-2-yl)pyrazol-4-yl]-2H-quinoxaline
CID 175695188
6-[1-(oxan-2-yl)pyrazol-4-yl]-2-[(3-prop-2-ynoxyphenyl)methyl]-3H-isoindol-1-one
CID 162696503
3-[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 95716440
2-[2-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]ethanol
CID 166638783

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid?
The IUPAC name of 2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid (CID 137425505) is 2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid is COc1cccc(C2C(=O)N(c3ccc(-c4cnn(C5CCCCO5)c4)cc3)CCCN2CCN(C)C(=O)O)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid?
The InChIKey is NPICGQQYJCLTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-32(30(37)38)16-17-33-14-6-15-34(29(36)28(33)23-7-5-8-26(19-23)39-2)25-12-10-22(11-13-25)24-20-31-35(21-24)27-9-3-4-18-40-27/h5,7-8,10-13,19-21,27-28H,3-4,6,9,14-18H2,1-2H3,(H,37,38).
What are the key properties of 2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid?
2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid has a molecular weight of 547.66 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)-4-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]-3-oxo-1,4-diazepan-1-yl]ethyl-methylcarbamic acid is sourced from PubChem (CID 137425505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).