methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide

C31H42N6O3 — CID 143371093

IUPACmethanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
SMILESCO.O=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(OCCN4CCCC4)ccc23)CC1
InChIInChI=1S/C30H38N6O2.CH4O/c37-30(33-24-5-7-25(8-6-24)35-15-3-4-16-35)36-17-11-23(12-18-36)29-27-10-9-26(21-28(27)31-22-32-29)38-20-19-34-13-1-2-14-34;1-2/h5-10,21-23H,1-4,11-20H2,(H,33,37);2H,1H3
InChIKeyAPOGLKFALURDDD-UHFFFAOYSA-N
MW546.72 g/mol
LogP4.72
Rot. Bonds7

About methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide

methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide (PubChem CID 143371093) has the molecular formula C31H42N6O3 and a molecular weight of 546.72 g/mol. Its IUPAC name is methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Namemethanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
PubChem CID143371093
Molecular FormulaC31H42N6O3
Molecular Weight546.72 g/mol
Exact Mass546.33
IUPAC Namemethanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
SMILESCO.O=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(OCCN4CCCC4)ccc23)CC1
InChIInChI=1S/C30H38N6O2.CH4O/c37-30(33-24-5-7-25(8-6-24)35-15-3-4-16-35)36-17-11-23(12-18-36)29-27-10-9-26(21-28(27)31-22-32-29)38-20-19-34-13-1-2-14-34;1-2/h5-10,21-23H,1-4,11-20H2,(H,33,37);2H,1H3
InChIKeyAPOGLKFALURDDD-UHFFFAOYSA-N
XLogP4.72
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.72
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-morpholin-4-ylphenyl)-4-[7-(3-piperazin-1-ylpropoxy)quinazolin-4-yl]piperidine-1-carboxamide
CID 58770838
N,N-dimethyl-4-[3-[4-[1-[(4-morpholin-4-ylphenyl)carbamoyl]piperidin-4-yl]quinazolin-7-yl]oxypropyl]piperazine-1-carboxamide
CID 58770754
4-[7-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 58770712
N-(4-morpholin-4-ylphenyl)-4-[7-[3-(2-oxopyrrolidin-1-yl)propoxy]quinazolin-4-yl]piperidine-1-carboxamide
CID 58770802
4-[7-(1-methylsulfonylazetidin-3-yl)oxyquinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 58770835
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
2-[7-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 91367110
4-[7-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide
CID 58770677
4-[7-[ethyl(formyl)amino]quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide;N-methylmethanamine
CID 143371677
4-[7-(4-ethylpiperazin-1-yl)quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
CID 58770752
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 methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?
The IUPAC name of methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide (CID 143371093) is methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide.
What is the SMILES notation for methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?
The canonical SMILES for methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide is CO.O=C(Nc1ccc(N2CCCC2)cc1)N1CCC(c2ncnc3cc(OCCN4CCCC4)ccc23)CC1.
What is the InChIKey of methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?
The InChIKey is APOGLKFALURDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2.CH4O/c37-30(33-24-5-7-25(8-6-24)35-15-3-4-16-35)36-17-11-23(12-18-36)29-27-10-9-26(21-28(27)31-22-32-29)38-20-19-34-13-1-2-14-34;1-2/h5-10,21-23H,1-4,11-20H2,(H,33,37);2H,1H3.
What are the key properties of methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide?
methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide has a molecular weight of 546.72 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-[7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 143371093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).