N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide

C33H45N5O3 — CID 23824913

IUPACN-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
SMILESCN1CCN(c2ccc(-c3cccc(CN(C(=O)C4CC4)C4CCC(N)CC4)c3)cc2NC(=O)C2CCCO2)CC1
InChIInChI=1S/C33H45N5O3/c1-36-15-17-37(18-16-36)30-14-9-26(21-29(30)35-32(39)31-6-3-19-41-31)25-5-2-4-23(20-25)22-38(33(40)24-7-8-24)28-12-10-27(34)11-13-28/h2,4-5,9,14,20-21,24,27-28,31H,3,6-8,10-13,15-19,22,34H2,1H3,(H,35,39)
InChIKeyXODCDDFEQAKRNL-UHFFFAOYSA-N
MW559.76 g/mol
LogP4.23
Rot. Bonds8

About N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide

N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide (PubChem CID 23824913) has the molecular formula C33H45N5O3 and a molecular weight of 559.76 g/mol. Its IUPAC name is N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide.

Molecular Properties

Compound NameN-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
PubChem CID23824913
Molecular FormulaC33H45N5O3
Molecular Weight559.76 g/mol
Exact Mass559.35
IUPAC NameN-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
SMILESCN1CCN(c2ccc(-c3cccc(CN(C(=O)C4CC4)C4CCC(N)CC4)c3)cc2NC(=O)C2CCCO2)CC1
InChIInChI=1S/C33H45N5O3/c1-36-15-17-37(18-16-36)30-14-9-26(21-29(30)35-32(39)31-6-3-19-41-31)25-5-2-4-23(20-25)22-38(33(40)24-7-8-24)28-12-10-27(34)11-13-28/h2,4-5,9,14,20-21,24,27-28,31H,3,6-8,10-13,15-19,22,34H2,1H3,(H,35,39)
InChIKeyXODCDDFEQAKRNL-UHFFFAOYSA-N
XLogP4.23
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.76
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-(4-aminocyclohexyl)-N-[[3-[3-(cyclopentanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl]carbamate
CID 23732827
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(azepan-1-yl)phenyl]-4-nitrobenzamide
CID 23739134
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 23992356
methyl N-(4-aminocyclohexyl)-N-[[3-[3-benzamido-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]phenyl]methyl]carbamate
CID 23736689
methyl N-[5-[3-[[(4-aminocyclohexyl)-(thiophene-2-carbonyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]carbamate
CID 23826029
methyl N-(4-aminocyclohexyl)-N-[[3-[4-(4-benzylpiperidin-1-yl)-3-[(2-methoxyacetyl)amino]phenyl]phenyl]methyl]carbamate
CID 23853434
3-[[3-[3-(cyclobutanecarbonylamino)-4-morpholin-4-ylphenyl]phenyl]methyl-(cyclopropanecarbonyl)amino]propanoic acid
CID 23821900
N-(3-aminopropyl)-N-[[3-[3-(3,3-dimethylbutanoylamino)-4-(4-methylpiperazin-1-yl)phenyl]phenyl]methyl]cyclopropanecarboxamide
CID 23798980
N-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]cyclopentanecarboxamide
CID 23823774
N-[5-[3-[[(4-aminocyclohexyl)-(3,4-dimethoxybenzoyl)amino]methyl]phenyl]-2-morpholin-4-ylphenyl]pyridine-3-carboxamide
CID 23828203
(2S)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]oxolane-2-carboxamide
CID 39964639
N-[5-[3-[[3-aminopropyl(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperidin-1-yl)phenyl]morpholine-4-carboxamide
CID 23965841

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide?
The IUPAC name of N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide (CID 23824913) is N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide.
What is the SMILES notation for N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide?
The canonical SMILES for N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide is CN1CCN(c2ccc(-c3cccc(CN(C(=O)C4CC4)C4CCC(N)CC4)c3)cc2NC(=O)C2CCCO2)CC1.
What is the InChIKey of N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide?
The InChIKey is XODCDDFEQAKRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O3/c1-36-15-17-37(18-16-36)30-14-9-26(21-29(30)35-32(39)31-6-3-19-41-31)25-5-2-4-23(20-25)22-38(33(40)24-7-8-24)28-12-10-27(34)11-13-28/h2,4-5,9,14,20-21,24,27-28,31H,3,6-8,10-13,15-19,22,34H2,1H3,(H,35,39).
What are the key properties of N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide?
N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide has a molecular weight of 559.76 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[[(4-aminocyclohexyl)-(cyclopropanecarbonyl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]oxolane-2-carboxamide is sourced from PubChem (CID 23824913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).