4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide

C37H38ClFN8O5 — CID 166488766

IUPAC4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide
SMILESO=C(NCCCC(Cn1ccc(F)n1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1)c1ccc2c(Cl)c(C(=O)NC3CC3)cnc2c1
InChIInChI=1S/C37H38ClFN8O5/c38-32-26-10-7-23(18-30(26)41-19-28(32)34(49)43-25-8-9-25)33(48)40-14-3-4-24(20-47-15-11-31(39)44-47)35(50)45-16-12-37(52,13-17-45)21-46-22-42-29-6-2-1-5-27(29)36(46)51/h1-2,5-7,10-11,15,18-19,22,24-25,52H,3-4,8-9,12-14,16-17,20-21H2,(H,40,48)(H,43,49)
InChIKeyKWEOIZKMRJXXCS-UHFFFAOYSA-N
MW729.21 g/mol
LogP3.71
Rot. Bonds12

About 4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide

4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide (PubChem CID 166488766) has the molecular formula C37H38ClFN8O5 and a molecular weight of 729.21 g/mol. Its IUPAC name is 4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide.

Molecular Properties

Compound Name4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide
PubChem CID166488766
Molecular FormulaC37H38ClFN8O5
Molecular Weight729.21 g/mol
Exact Mass728.26
IUPAC Name4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide
SMILESO=C(NCCCC(Cn1ccc(F)n1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1)c1ccc2c(Cl)c(C(=O)NC3CC3)cnc2c1
InChIInChI=1S/C37H38ClFN8O5/c38-32-26-10-7-23(18-30(26)41-19-28(32)34(49)43-25-8-9-25)33(48)40-14-3-4-24(20-47-15-11-31(39)44-47)35(50)45-16-12-37(52,13-17-45)21-46-22-42-29-6-2-1-5-27(29)36(46)51/h1-2,5-7,10-11,15,18-19,22,24-25,52H,3-4,8-9,12-14,16-17,20-21H2,(H,40,48)(H,43,49)
InChIKeyKWEOIZKMRJXXCS-UHFFFAOYSA-N
XLogP3.71
TPSA164.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.21
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide?
The IUPAC name of 4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide (CID 166488766) is 4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide.
What is the SMILES notation for 4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide?
The canonical SMILES for 4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide is O=C(NCCCC(Cn1ccc(F)n1)C(=O)N1CCC(O)(Cn2cnc3ccccc3c2=O)CC1)c1ccc2c(Cl)c(C(=O)NC3CC3)cnc2c1.
What is the InChIKey of 4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide?
The InChIKey is KWEOIZKMRJXXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38ClFN8O5/c38-32-26-10-7-23(18-30(26)41-19-28(32)34(49)43-25-8-9-25)33(48)40-14-3-4-24(20-47-15-11-31(39)44-47)35(50)45-16-12-37(52,13-17-45)21-46-22-42-29-6-2-1-5-27(29)36(46)51/h1-2,5-7,10-11,15,18-19,22,24-25,52H,3-4,8-9,12-14,16-17,20-21H2,(H,40,48)(H,43,49).
What are the key properties of 4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide?
4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide has a molecular weight of 729.21 g/mol, XLogP of 3.71, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-N-cyclopropyl-7-N-[4-[(3-fluoropyrazol-1-yl)methyl]-5-[4-hydroxy-4-[(4-oxoquinazolin-3-yl)methyl]piperidin-1-yl]-5-oxopentyl]quinoline-3,7-dicarboxamide is sourced from PubChem (CID 166488766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).