1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione

C32H36Cl2N4O5 — CID 158798517

IUPAC1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione
SMILESO=C(CCCCCC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)c1ccc2c(c1)CCCN2C(=O)CCl
InChIInChI=1S/C32H36Cl2N4O5/c33-19-30(41)38-14-4-5-22-17-23(8-11-27(22)38)28(39)6-2-1-3-7-29(40)36-15-12-32(43,13-16-36)20-37-21-35-26-18-24(34)9-10-25(26)31(37)42/h8-11,17-18,21,43H,1-7,12-16,19-20H2
InChIKeyITECIPZSXFLUND-UHFFFAOYSA-N
MW627.57 g/mol
LogP4.75
Rot. Bonds10

About 1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione

1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione (PubChem CID 158798517) has the molecular formula C32H36Cl2N4O5 and a molecular weight of 627.57 g/mol. Its IUPAC name is 1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione.

Molecular Properties

Compound Name1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione
PubChem CID158798517
Molecular FormulaC32H36Cl2N4O5
Molecular Weight627.57 g/mol
Exact Mass626.21
IUPAC Name1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione
SMILESO=C(CCCCCC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)c1ccc2c(c1)CCCN2C(=O)CCl
InChIInChI=1S/C32H36Cl2N4O5/c33-19-30(41)38-14-4-5-22-17-23(8-11-27(22)38)28(39)6-2-1-3-7-29(40)36-15-12-32(43,13-16-36)20-37-21-35-26-18-24(34)9-10-25(26)31(37)42/h8-11,17-18,21,43H,1-7,12-16,19-20H2
InChIKeyITECIPZSXFLUND-UHFFFAOYSA-N
XLogP4.75
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione?
The IUPAC name of 1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione (CID 158798517) is 1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione.
What is the SMILES notation for 1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione?
The canonical SMILES for 1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione is O=C(CCCCCC(=O)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1)c1ccc2c(c1)CCCN2C(=O)CCl.
What is the InChIKey of 1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione?
The InChIKey is ITECIPZSXFLUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36Cl2N4O5/c33-19-30(41)38-14-4-5-22-17-23(8-11-27(22)38)28(39)6-2-1-3-7-29(40)36-15-12-32(43,13-16-36)20-37-21-35-26-18-24(34)9-10-25(26)31(37)42/h8-11,17-18,21,43H,1-7,12-16,19-20H2.
What are the key properties of 1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione?
1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione has a molecular weight of 627.57 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-6-yl]-7-[4-[(7-chloro-4-oxoquinazolin-3-yl)methyl]-4-hydroxypiperidin-1-yl]heptane-1,7-dione is sourced from PubChem (CID 158798517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).