cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone

C28H42N6O3 — CID 130454401

IUPACcyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cc2c(N3CCN(C(=O)C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H42N6O3/c1-31(2)28-29-23-20-25(37-18-8-13-32-11-6-7-12-32)24(36-3)19-22(23)26(30-28)33-14-16-34(17-15-33)27(35)21-9-4-5-10-21/h19-21H,4-18H2,1-3H3
InChIKeyMFAAFKAELXSNAX-UHFFFAOYSA-N
MW510.68 g/mol
LogP3.41
Rot. Bonds9

About cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone

cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone (PubChem CID 130454401) has the molecular formula C28H42N6O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone
PubChem CID130454401
Molecular FormulaC28H42N6O3
Molecular Weight510.68 g/mol
Exact Mass510.33
IUPAC Namecyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone
SMILESCOc1cc2c(N3CCN(C(=O)C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1
InChIInChI=1S/C28H42N6O3/c1-31(2)28-29-23-20-25(37-18-8-13-32-11-6-7-12-32)24(36-3)19-22(23)26(30-28)33-14-16-34(17-15-33)27(35)21-9-4-5-10-21/h19-21H,4-18H2,1-3H3
InChIKeyMFAAFKAELXSNAX-UHFFFAOYSA-N
XLogP3.41
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 53.41
H-Bond Donors ≤ 50
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 cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone (CID 130454401) is cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone is COc1cc2c(N3CCN(C(=O)C4CCCC4)CC3)nc(N(C)C)nc2cc1OCCCN1CCCC1.
What is the InChIKey of cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone?
The InChIKey is MFAAFKAELXSNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O3/c1-31(2)28-29-23-20-25(37-18-8-13-32-11-6-7-12-32)24(36-3)19-22(23)26(30-28)33-14-16-34(17-15-33)27(35)21-9-4-5-10-21/h19-21H,4-18H2,1-3H3.
What are the key properties of cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone?
cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone has a molecular weight of 510.68 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[4-[2-(dimethylamino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 130454401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).