3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one

C26H34N6O — CID 11328306

IUPAC3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one
SMILESNn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCCC2
InChIInChI=1S/C26H34N6O/c27-32-25(29-23-11-3-1-2-9-21(23)26(32)33)12-6-7-15-30-16-18-31(19-17-30)24-14-13-20-8-4-5-10-22(20)28-24/h4-5,8,10,13-14H,1-3,6-7,9,11-12,15-19,27H2
InChIKeyLQAYFYWMQKQPPJ-UHFFFAOYSA-N
MW446.60 g/mol
LogP2.92
Rot. Bonds6

About 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one

3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one (PubChem CID 11328306) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one
PubChem CID11328306
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one
SMILESNn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCCC2
InChIInChI=1S/C26H34N6O/c27-32-25(29-23-11-3-1-2-9-21(23)26(32)33)12-6-7-15-30-16-18-31(19-17-30)24-14-13-20-8-4-5-10-22(20)28-24/h4-5,8,10,13-14H,1-3,6-7,9,11-12,15-19,27H2
InChIKeyLQAYFYWMQKQPPJ-UHFFFAOYSA-N
XLogP2.92
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 3025767
CID 10003814
CID 10003814
CID 15999877
CID 15999877
CID 16002169
CID 16002169
CID 25093401
CID 25093401
CID 11210859
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CID 11222968
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CID 11223216

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one?
The IUPAC name of 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one (CID 11328306) is 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one is Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCCC2.
What is the InChIKey of 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one?
The InChIKey is LQAYFYWMQKQPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O/c27-32-25(29-23-11-3-1-2-9-21(23)26(32)33)12-6-7-15-30-16-18-31(19-17-30)24-14-13-20-8-4-5-10-22(20)28-24/h4-5,8,10,13-14H,1-3,6-7,9,11-12,15-19,27H2.
What are the key properties of 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one?
3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one has a molecular weight of 446.60 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(4-quinolin-2-ylpiperazin-1-yl)butyl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 11328306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).