3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one

C28H36N6O — CID 23155621

IUPAC3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESNn1c(CCCCN2CCN(c3nc4ccccc4c4c3CCC4)CC2)nc2c(c1=O)CCCC2
InChIInChI=1S/C28H36N6O/c29-34-26(30-25-13-4-2-9-23(25)28(34)35)14-5-6-15-32-16-18-33(19-17-32)27-22-11-7-10-20(22)21-8-1-3-12-24(21)31-27/h1,3,8,12H,2,4-7,9-11,13-19,29H2
InChIKeyVTHVGLORMDHGGF-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.02
Rot. Bonds6

About 3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one

3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one (PubChem CID 23155621) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one.

Molecular Properties

Compound Name3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one
PubChem CID23155621
Molecular FormulaC28H36N6O
Molecular Weight472.64 g/mol
Exact Mass472.30
IUPAC Name3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one
SMILESNn1c(CCCCN2CCN(c3nc4ccccc4c4c3CCC4)CC2)nc2c(c1=O)CCCC2
InChIInChI=1S/C28H36N6O/c29-34-26(30-25-13-4-2-9-23(25)28(34)35)14-5-6-15-32-16-18-33(19-17-32)27-22-11-7-10-20(22)21-8-1-3-12-24(21)31-27/h1,3,8,12H,2,4-7,9-11,13-19,29H2
InChIKeyVTHVGLORMDHGGF-UHFFFAOYSA-N
XLogP3.02
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The IUPAC name of 3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one (CID 23155621) is 3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one.
What is the SMILES notation for 3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The canonical SMILES for 3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one is Nn1c(CCCCN2CCN(c3nc4ccccc4c4c3CCC4)CC2)nc2c(c1=O)CCCC2.
What is the InChIKey of 3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
The InChIKey is VTHVGLORMDHGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c29-34-26(30-25-13-4-2-9-23(25)28(34)35)14-5-6-15-32-16-18-33(19-17-32)27-22-11-7-10-20(22)21-8-1-3-12-24(21)31-27/h1,3,8,12H,2,4-7,9-11,13-19,29H2.
What are the key properties of 3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one?
3-amino-2-[4-[4-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one has a molecular weight of 472.64 g/mol, XLogP of 3.02, 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-(2,3-dihydro-1H-cyclopenta[c]quinolin-4-yl)piperazin-1-yl]butyl]-5,6,7,8-tetrahydroquinazolin-4-one is sourced from PubChem (CID 23155621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).