N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide

C31H41N7O3 — CID 58770838

IUPACN-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)N1CCC(c2ncnc3cc(OCCCN4CCNCC4)ccc23)CC1
InChIInChI=1S/C31H41N7O3/c39-31(35-25-2-4-26(5-3-25)37-17-20-40-21-18-37)38-13-8-24(9-14-38)30-28-7-6-27(22-29(28)33-23-34-30)41-19-1-12-36-15-10-32-11-16-36/h2-7,22-24,32H,1,8-21H2,(H,35,39)
InChIKeyGRCQLGZQKFMCAG-UHFFFAOYSA-N
MW559.72 g/mol
LogP3.55
Rot. Bonds8

About N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide

N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide (PubChem CID 58770838) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide
PubChem CID58770838
Molecular FormulaC31H41N7O3
Molecular Weight559.72 g/mol
Exact Mass559.33
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)N1CCC(c2ncnc3cc(OCCCN4CCNCC4)ccc23)CC1
InChIInChI=1S/C31H41N7O3/c39-31(35-25-2-4-26(5-3-25)37-17-20-40-21-18-37)38-13-8-24(9-14-38)30-28-7-6-27(22-29(28)33-23-34-30)41-19-1-12-36-15-10-32-11-16-36/h2-7,22-24,32H,1,8-21H2,(H,35,39)
InChIKeyGRCQLGZQKFMCAG-UHFFFAOYSA-N
XLogP3.55
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.72
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-morpholin-4-ylphenyl)-4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]piperidine-1-carboxamide
CID 143371667
N,N-dimethyl-4-[3-[4-[1-[(4-morpholin-4-ylphenyl)carbamoyl]piperidin-4-yl]quinazolin-7-yl]oxypropyl]piperazine-1-carboxamide
CID 58770754
N-(4-morpholin-4-ylphenyl)-4-[7-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide
CID 58770802
4-[7-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 58770712
methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 143371093
4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 58770752
2-[7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 91367110
4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide;4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-(4-morpholin-4-ylphenyl)-4-[7-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinazolin-4-yl]piperidine-1-carboxamide;4-[7-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxy]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 157465493
ethyl N-[2-[4-[1-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]piperidin-4-yl]quinazolin-7-yl]oxyethyl]carbamate
CID 143371080
4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 58770830
4-[7-(4-acetylpiperazin-1-yl)quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide;4-[7-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide;4-[7-(4-methylsulfonylpiperazin-1-yl)quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide;N-(4-morpholin-4-ylphenyl)-4-(7-piperazin-1-ylquinazolin-4-yl)piperidine-1-carboxamide
CID 160502626
ethane;4-[7-(3-methylsulfanyloxypropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperidine-1-carboxamide
CID 143371591

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide (CID 58770838) is N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)N1CCC(c2ncnc3cc(OCCCN4CCNCC4)ccc23)CC1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide?
The InChIKey is GRCQLGZQKFMCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O3/c39-31(35-25-2-4-26(5-3-25)37-17-20-40-21-18-37)38-13-8-24(9-14-38)30-28-7-6-27(22-29(28)33-23-34-30)41-19-1-12-36-15-10-32-11-16-36/h2-7,22-24,32H,1,8-21H2,(H,35,39).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide?
N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide has a molecular weight of 559.72 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 58770838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).