tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

C25H33N5O3 — CID 157260221

IUPACtert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC3)c2cc1C
InChIInChI=1S/C25H33N5O3/c1-17-13-20-21(14-18(17)2)28-16-19(15-26)23(20)30-10-6-9-29(11-12-30)22(31)7-8-27-24(32)33-25(3,4)5/h13-14,16H,6-12H2,1-5H3,(H,27,32)
InChIKeyJNKXOIDRNFEIQH-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.68
Rot. Bonds4

About tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (PubChem CID 157260221) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
PubChem CID157260221
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Nametert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC3)c2cc1C
InChIInChI=1S/C25H33N5O3/c1-17-13-20-21(14-18(17)2)28-16-19(15-26)23(20)30-10-6-9-29(11-12-30)22(31)7-8-27-24(32)33-25(3,4)5/h13-14,16H,6-12H2,1-5H3,(H,27,32)
InChIKeyJNKXOIDRNFEIQH-UHFFFAOYSA-N
XLogP3.68
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (CID 157260221) is tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is Cc1cc2ncc(C#N)c(N3CCCN(C(=O)CCNC(=O)OC(C)(C)C)CC3)c2cc1C.
What is the InChIKey of tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The InChIKey is JNKXOIDRNFEIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-17-13-20-21(14-18(17)2)28-16-19(15-26)23(20)30-10-6-9-29(11-12-30)22(31)7-8-27-24(32)33-25(3,4)5/h13-14,16H,6-12H2,1-5H3,(H,27,32).
What are the key properties of tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate has a molecular weight of 451.57 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(3-cyano-6,7-dimethylquinolin-4-yl)-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 157260221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).