[4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane

C45H79N5O3 — CID 177002830

IUPAC[4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane
SMILESCCC(C)C.CCCCC1CCC1.CCCCCN(CC(C)(CO)CO)c1c(C)c(N)nc2cc(CCCN3CCN(C(=O)C4CCC4)CC3)ccc12
InChIInChI=1S/C32H51N5O3.C8H16.C5H12/c1-4-5-6-15-37(21-32(3,22-38)23-39)29-24(2)30(33)34-28-20-25(12-13-27(28)29)9-8-14-35-16-18-36(19-17-35)31(40)26-10-7-11-26;1-2-3-5-8-6-4-7-8;1-4-5(2)3/h12-13,20,26,38-39H,4-11,14-19,21-23H2,1-3H3,(H2,33,34);8H,2-7H2,1H3;5H,4H2,1-3H3
InChIKeyOYJFSDADMITEGD-UHFFFAOYSA-N
MW738.16 g/mol
LogP9.02
Rot. Bonds18

About [4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane

[4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane (PubChem CID 177002830) has the molecular formula C45H79N5O3 and a molecular weight of 738.16 g/mol. Its IUPAC name is [4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane.

Molecular Properties

Compound Name[4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane
PubChem CID177002830
Molecular FormulaC45H79N5O3
Molecular Weight738.16 g/mol
Exact Mass737.62
IUPAC Name[4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane
SMILESCCC(C)C.CCCCC1CCC1.CCCCCN(CC(C)(CO)CO)c1c(C)c(N)nc2cc(CCCN3CCN(C(=O)C4CCC4)CC3)ccc12
InChIInChI=1S/C32H51N5O3.C8H16.C5H12/c1-4-5-6-15-37(21-32(3,22-38)23-39)29-24(2)30(33)34-28-20-25(12-13-27(28)29)9-8-14-35-16-18-36(19-17-35)31(40)26-10-7-11-26;1-2-3-5-8-6-4-7-8;1-4-5(2)3/h12-13,20,26,38-39H,4-11,14-19,21-23H2,1-3H3,(H2,33,34);8H,2-7H2,1H3;5H,4H2,1-3H3
InChIKeyOYJFSDADMITEGD-UHFFFAOYSA-N
XLogP9.02
TPSA106.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.16
LogP ≤ 59.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane with MolForge

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Related Compounds

cyclobutyl-(4-pentylpiperazin-1-yl)methanone
CID 113075121
(4-butylcyclohexyl)-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]methanone
CID 108741197
4-methyl-7-[3-(4-methylpiperazin-1-yl)propyl]-3-(octan-4-ylideneamino)quinolin-2-amine
CID 177002721
N-(4-butyl-2-methylphenyl)-4-(cyclohexanecarbonyl)piperazine-1-carboxamide
CID 23964750
(4-butylcyclohexyl)-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90533672
3-[5-(4-amino-2-butyl-2,3-dihydro-1H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]-2,2-dimethylpropane-1-thiol
CID 155696729
cyclopropyl-[4-[3-(3-methoxyphenyl)propyl]piperazin-1-yl]methanone
CID 110358229
cyclohexyl-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 113074992
1-hexyl-4-[3-(4-methylphenyl)propyl]piperidine
CID 86175375
(3-aminocyclohexyl)-[4-(3-phenylpropyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 91660417
7-[3-(4-tert-butylpiperazin-1-yl)propyl]-3-(pentylideneamino)quinolin-2-amine
CID 177002867
(4-butylcyclohexyl)-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]methanone
CID 90533216

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane?
The IUPAC name of [4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane (CID 177002830) is [4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane.
What is the SMILES notation for [4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane?
The canonical SMILES for [4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane is CCC(C)C.CCCCC1CCC1.CCCCCN(CC(C)(CO)CO)c1c(C)c(N)nc2cc(CCCN3CCN(C(=O)C4CCC4)CC3)ccc12.
What is the InChIKey of [4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane?
The InChIKey is OYJFSDADMITEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N5O3.C8H16.C5H12/c1-4-5-6-15-37(21-32(3,22-38)23-39)29-24(2)30(33)34-28-20-25(12-13-27(28)29)9-8-14-35-16-18-36(19-17-35)31(40)26-10-7-11-26;1-2-3-5-8-6-4-7-8;1-4-5(2)3/h12-13,20,26,38-39H,4-11,14-19,21-23H2,1-3H3,(H2,33,34);8H,2-7H2,1H3;5H,4H2,1-3H3.
What are the key properties of [4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane?
[4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane has a molecular weight of 738.16 g/mol, XLogP of 9.02, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-amino-4-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-pentylamino]-3-methylquinolin-7-yl]propyl]piperazin-1-yl]-cyclobutylmethanone;butylcyclobutane;2-methylbutane is sourced from PubChem (CID 177002830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).