[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate

C25H35N5O5 — CID 166071279

IUPAC[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate
SMILESCOc1cc2ncc(C#N)c(N3CCCN(C(O)CCOC(=O)NC(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C25H35N5O5/c1-25(2,3)28-24(32)35-12-7-22(31)29-8-6-9-30(11-10-29)23-17(15-26)16-27-19-14-21(34-5)20(33-4)13-18(19)23/h13-14,16,22,31H,6-12H2,1-5H3,(H,28,32)
InChIKeyZKJAMQFUEXZEJE-UHFFFAOYSA-N
MW485.59 g/mol
LogP2.87
Rot. Bonds7

About [3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate

[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate (PubChem CID 166071279) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is [3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate
PubChem CID166071279
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Name[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate
SMILESCOc1cc2ncc(C#N)c(N3CCCN(C(O)CCOC(=O)NC(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C25H35N5O5/c1-25(2,3)28-24(32)35-12-7-22(31)29-8-6-9-30(11-10-29)23-17(15-26)16-27-19-14-21(34-5)20(33-4)13-18(19)23/h13-14,16,22,31H,6-12H2,1-5H3,(H,28,32)
InChIKeyZKJAMQFUEXZEJE-UHFFFAOYSA-N
XLogP2.87
TPSA120.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate?
The IUPAC name of [3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate (CID 166071279) is [3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate?
The canonical SMILES for [3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate is COc1cc2ncc(C#N)c(N3CCCN(C(O)CCOC(=O)NC(C)(C)C)CC3)c2cc1OC.
What is the InChIKey of [3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate?
The InChIKey is ZKJAMQFUEXZEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-25(2,3)28-24(32)35-12-7-22(31)29-8-6-9-30(11-10-29)23-17(15-26)16-27-19-14-21(34-5)20(33-4)13-18(19)23/h13-14,16,22,31H,6-12H2,1-5H3,(H,28,32).
What are the key properties of [3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate?
[3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate has a molecular weight of 485.59 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-cyano-6,7-dimethoxyquinolin-4-yl)-1,4-diazepan-1-yl]-3-hydroxypropyl] N-tert-butylcarbamate is sourced from PubChem (CID 166071279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).