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'}

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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).