2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile

C28H31N5O3 — CID 70038152

IUPAC2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile
SMILESCOc1cc2cc(C#N)c(Nc3ccc4cccoc3-4)nc2cc1OCCCCN1CCN(C)CC1
InChIInChI=1S/C28H31N5O3/c1-32-10-12-33(13-11-32)9-3-4-14-35-26-18-24-21(17-25(26)34-2)16-22(19-29)28(31-24)30-23-8-7-20-6-5-15-36-27(20)23/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,30,31)
InChIKeyUGMRAOTWNOSSBV-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.96
Rot. Bonds9

About 2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile

2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile (PubChem CID 70038152) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile
PubChem CID70038152
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile
SMILESCOc1cc2cc(C#N)c(Nc3ccc4cccoc3-4)nc2cc1OCCCCN1CCN(C)CC1
InChIInChI=1S/C28H31N5O3/c1-32-10-12-33(13-11-32)9-3-4-14-35-26-18-24-21(17-25(26)34-2)16-22(19-29)28(31-24)30-23-8-7-20-6-5-15-36-27(20)23/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,30,31)
InChIKeyUGMRAOTWNOSSBV-UHFFFAOYSA-N
XLogP4.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-chloro-6-methoxy-2-pyridinyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 10323578
4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile
CID 44586614
4-(4-chloro-5-methoxy-2-methylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 118680025
2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2992837
4-(4-amino-3,5-diiodoanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile
CID 72700331
ethane;4-(5-ethoxy-2,4-dimethylanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile;methane;propane
CID 144983344
6-methoxy-7-[3-[4-[6-[2-[2-(6-oxohexoxy)ethoxy]ethoxy]hexyl]piperazin-1-yl]propoxy]-4-(4-phenoxyanilino)quinoline-3-carbonitrile
CID 169001300
4-(4-chloro-2-fluoroanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
CID 10140112
6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]quinoline-3-carbonitrile
CID 78426101
6,7-dimethoxy-2-[3-(sulfanylmethyl)anilino]quinoline-3-carbonitrile
CID 142644542
2-(2,4-dichloro-5-methoxyanilino)-7-[5-[(4-ethylpiperazin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
CID 91509401
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225635

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile?
The IUPAC name of 2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile (CID 70038152) is 2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile.
What is the SMILES notation for 2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile?
The canonical SMILES for 2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile is COc1cc2cc(C#N)c(Nc3ccc4cccoc3-4)nc2cc1OCCCCN1CCN(C)CC1.
What is the InChIKey of 2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile?
The InChIKey is UGMRAOTWNOSSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-32-10-12-33(13-11-32)9-3-4-14-35-26-18-24-21(17-25(26)34-2)16-22(19-29)28(31-24)30-23-8-7-20-6-5-15-36-27(20)23/h5-8,15-18H,3-4,9-14H2,1-2H3,(H,30,31).
What are the key properties of 2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile?
2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile has a molecular weight of 485.59 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopenta[b]pyran-7-ylamino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinoline-3-carbonitrile is sourced from PubChem (CID 70038152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).