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

C34H45N5O5 — CID 153496318

IUPACtert-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
SMILESCOc1cccc(C2C(=O)N(c3ccc(-c4cnn(C5CCCCO5)c4)cc3)CCCN2CCN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C34H45N5O5/c1-34(2,3)44-33(41)36(4)19-20-37-17-9-18-38(32(40)31(37)26-10-8-11-29(22-26)42-5)28-15-13-25(14-16-28)27-23-35-39(24-27)30-12-6-7-21-43-30/h8,10-11,13-16,22-24,30-31H,6-7,9,12,17-21H2,1-5H3
InChIKeyVDLRQSFVTAZXPB-UHFFFAOYSA-N
MW603.76 g/mol
LogP5.90
Rot. Bonds8

About 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

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 (PubChem CID 153496318) has the molecular formula C34H45N5O5 and a molecular weight of 603.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID153496318
Molecular FormulaC34H45N5O5
Molecular Weight603.76 g/mol
Exact Mass603.34
IUPAC Nametert-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
SMILESCOc1cccc(C2C(=O)N(c3ccc(-c4cnn(C5CCCCO5)c4)cc3)CCCN2CCN(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C34H45N5O5/c1-34(2,3)44-33(41)36(4)19-20-37-17-9-18-38(32(40)31(37)26-10-8-11-29(22-26)42-5)28-15-13-25(14-16-28)27-23-35-39(24-27)30-12-6-7-21-43-30/h8,10-11,13-16,22-24,30-31H,6-7,9,12,17-21H2,1-5H3
InChIKeyVDLRQSFVTAZXPB-UHFFFAOYSA-N
XLogP5.90
TPSA89.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
CID 164753790
tert-butyl N-methyl-N-[2-[[1-(oxan-2-yl)-6-(1,2,4-triazol-4-yl)indazol-4-yl]amino]ethyl]carbamate
CID 171067925
[1-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 169094884
2-(3-methoxyphenyl)-2-[5-[1-(oxan-2-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]acetonitrile
CID 162696548
1-(oxan-2-yl)pyrazole-4-carboxylic acid;hydrofluoride
CID 89454227
tert-butyl 4-[1-(oxan-2-yl)pyrazol-4-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
CID 162492712
(3S)-3-(3-methoxyphenyl)-1-(4-pyridin-4-ylphenyl)pyrrolidin-2-one
CID 125488307

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C2C(=O)N(c3ccc(-c4cnn(C5CCCCO5)c4)cc3)CCCN2CCN(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is VDLRQSFVTAZXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N5O5/c1-34(2,3)44-33(41)36(4)19-20-37-17-9-18-38(32(40)31(37)26-10-8-11-29(22-26)42-5)28-15-13-25(14-16-28)27-23-35-39(24-27)30-12-6-7-21-43-30/h8,10-11,13-16,22-24,30-31H,6-7,9,12,17-21H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 603.76 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153496318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).