4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide

C47H51ClN8O5 — CID 172503445

IUPAC4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide
SMILESO=C(NCCC1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4cc(-c5ncc(CN6CCNCC6)o5)ccc4c3=O)CC2)[C@H](c2ccccc2)C1)c1ccc2c(Cl)ccnc2c1
InChIInChI=1S/C47H51ClN8O5/c48-40-13-17-50-41-25-33(7-10-37(40)41)43(57)51-16-12-31-6-9-36(39(24-31)32-4-2-1-3-5-32)45(58)55-20-14-47(60,15-21-55)29-56-30-53-42-26-34(8-11-38(42)46(56)59)44-52-27-35(61-44)28-54-22-18-49-19-23-54/h1-5,7-8,10-11,13,17,25-27,30-31,36,39,49,60H,6,9,12,14-16,18-24,28-29H2,(H,51,57)/t31?,36-,39+/m1/s1
InChIKeyLXTBEZAKRYYXOQ-NXKVJPQMSA-N
MW843.43 g/mol
LogP6.03
Rot. Bonds11

About 4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide

4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide (PubChem CID 172503445) has the molecular formula C47H51ClN8O5 and a molecular weight of 843.43 g/mol. Its IUPAC name is 4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide
PubChem CID172503445
Molecular FormulaC47H51ClN8O5
Molecular Weight843.43 g/mol
Exact Mass842.37
IUPAC Name4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide
SMILESO=C(NCCC1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4cc(-c5ncc(CN6CCNCC6)o5)ccc4c3=O)CC2)[C@H](c2ccccc2)C1)c1ccc2c(Cl)ccnc2c1
InChIInChI=1S/C47H51ClN8O5/c48-40-13-17-50-41-25-33(7-10-37(40)41)43(57)51-16-12-31-6-9-36(39(24-31)32-4-2-1-3-5-32)45(58)55-20-14-47(60,15-21-55)29-56-30-53-42-26-34(8-11-38(42)46(56)59)44-52-27-35(61-44)28-54-22-18-49-19-23-54/h1-5,7-8,10-11,13,17,25-27,30-31,36,39,49,60H,6,9,12,14-16,18-24,28-29H2,(H,51,57)/t31?,36-,39+/m1/s1
InChIKeyLXTBEZAKRYYXOQ-NXKVJPQMSA-N
XLogP6.03
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.43
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide?
The IUPAC name of 4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide (CID 172503445) is 4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide?
The canonical SMILES for 4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide is O=C(NCCC1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4cc(-c5ncc(CN6CCNCC6)o5)ccc4c3=O)CC2)[C@H](c2ccccc2)C1)c1ccc2c(Cl)ccnc2c1.
What is the InChIKey of 4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide?
The InChIKey is LXTBEZAKRYYXOQ-NXKVJPQMSA-N. The full InChI is InChI=1S/C47H51ClN8O5/c48-40-13-17-50-41-25-33(7-10-37(40)41)43(57)51-16-12-31-6-9-36(39(24-31)32-4-2-1-3-5-32)45(58)55-20-14-47(60,15-21-55)29-56-30-53-42-26-34(8-11-38(42)46(56)59)44-52-27-35(61-44)28-54-22-18-49-19-23-54/h1-5,7-8,10-11,13,17,25-27,30-31,36,39,49,60H,6,9,12,14-16,18-24,28-29H2,(H,51,57)/t31?,36-,39+/m1/s1.
What are the key properties of 4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide?
4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide has a molecular weight of 843.43 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(3R,4R)-4-[4-hydroxy-4-[[4-oxo-7-[5-(piperazin-1-ylmethyl)-1,3-oxazol-2-yl]quinazolin-3-yl]methyl]piperidine-1-carbonyl]-3-phenylcyclohexyl]ethyl]quinoline-7-carboxamide is sourced from PubChem (CID 172503445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).