4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane

C49H61ClN8O5 — CID 166488401

IUPAC4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane
SMILESCC.O=C(NCCN1CCC(C(=O)N2CCC(O)(Cn3cnc4cc(OCCN5CCNCC5)ccc4c3=O)CC2)C(c2ccccc2)C1)c1ccc2c(Cl)cc(C3CC3)nc2c1
InChIInChI=1S/C47H55ClN8O5.C2H6/c48-40-28-41(33-6-7-33)52-43-26-34(8-10-37(40)43)44(57)50-17-23-54-18-12-36(39(29-54)32-4-2-1-3-5-32)45(58)55-19-13-47(60,14-20-55)30-56-31-51-42-27-35(9-11-38(42)46(56)59)61-25-24-53-21-15-49-16-22-53;1-2/h1-5,8-11,26-28,31,33,36,39,49,60H,6-7,12-25,29-30H2,(H,50,57);1-2H3
InChIKeyBJIOHEWQCRWYFW-UHFFFAOYSA-N
MW877.53 g/mol
LogP5.67
Rot. Bonds13

About 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane

4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane (PubChem CID 166488401) has the molecular formula C49H61ClN8O5 and a molecular weight of 877.53 g/mol. Its IUPAC name is 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane.

Molecular Properties

Compound Name4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane
PubChem CID166488401
Molecular FormulaC49H61ClN8O5
Molecular Weight877.53 g/mol
Exact Mass876.45
IUPAC Name4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane
SMILESCC.O=C(NCCN1CCC(C(=O)N2CCC(O)(Cn3cnc4cc(OCCN5CCNCC5)ccc4c3=O)CC2)C(c2ccccc2)C1)c1ccc2c(Cl)cc(C3CC3)nc2c1
InChIInChI=1S/C47H55ClN8O5.C2H6/c48-40-28-41(33-6-7-33)52-43-26-34(8-10-37(40)43)44(57)50-17-23-54-18-12-36(39(29-54)32-4-2-1-3-5-32)45(58)55-19-13-47(60,14-20-55)30-56-31-51-42-27-35(9-11-38(42)46(56)59)61-25-24-53-21-15-49-16-22-53;1-2/h1-5,8-11,26-28,31,33,36,39,49,60H,6-7,12-25,29-30H2,(H,50,57);1-2H3
InChIKeyBJIOHEWQCRWYFW-UHFFFAOYSA-N
XLogP5.67
TPSA145.16 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.53
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane?
The IUPAC name of 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane (CID 166488401) is 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane.
What is the SMILES notation for 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane?
The canonical SMILES for 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane is CC.O=C(NCCN1CCC(C(=O)N2CCC(O)(Cn3cnc4cc(OCCN5CCNCC5)ccc4c3=O)CC2)C(c2ccccc2)C1)c1ccc2c(Cl)cc(C3CC3)nc2c1.
What is the InChIKey of 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane?
The InChIKey is BJIOHEWQCRWYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55ClN8O5.C2H6/c48-40-28-41(33-6-7-33)52-43-26-34(8-10-37(40)43)44(57)50-17-23-54-18-12-36(39(29-54)32-4-2-1-3-5-32)45(58)55-19-13-47(60,14-20-55)30-56-31-51-42-27-35(9-11-38(42)46(56)59)61-25-24-53-21-15-49-16-22-53;1-2/h1-5,8-11,26-28,31,33,36,39,49,60H,6-7,12-25,29-30H2,(H,50,57);1-2H3.
What are the key properties of 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane?
4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane has a molecular weight of 877.53 g/mol, XLogP of 5.67, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyclopropyl-N-[2-[4-[4-hydroxy-4-[[4-oxo-7-(2-piperazin-1-ylethoxy)quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylpiperidin-1-yl]ethyl]quinoline-7-carboxamide;ethane is sourced from PubChem (CID 166488401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).