4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide

C36H42N8O3 — CID 123354430

IUPAC4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccc(-c3ccccc3C(=O)N3CCCCC3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C36H42N8O3/c37-23-25-10-14-28(15-11-25)34(45)39-32(35(46)38-29-18-16-27(17-19-29)33-40-42-43-41-33)22-24-8-12-26(13-9-24)30-6-2-3-7-31(30)36(47)44-20-4-1-5-21-44/h2-3,6-9,12-13,16-19,25,28,32H,1,4-5,10-11,14-15,20-23,37H2,(H,38,46)(H,39,45)(H,40,41,42,43)
InChIKeyDOXBVFHJFGOVAQ-UHFFFAOYSA-N
MW634.79 g/mol
LogP4.59
Rot. Bonds10

About 4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 123354430) has the molecular formula C36H42N8O3 and a molecular weight of 634.79 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
PubChem CID123354430
Molecular FormulaC36H42N8O3
Molecular Weight634.79 g/mol
Exact Mass634.34
IUPAC Name4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccc(-c3ccccc3C(=O)N3CCCCC3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C36H42N8O3/c37-23-25-10-14-28(15-11-25)34(45)39-32(35(46)38-29-18-16-27(17-19-29)33-40-42-43-41-33)22-24-8-12-26(13-9-24)30-6-2-3-7-31(30)36(47)44-20-4-1-5-21-44/h2-3,6-9,12-13,16-19,25,28,32H,1,4-5,10-11,14-15,20-23,37H2,(H,38,46)(H,39,45)(H,40,41,42,43)
InChIKeyDOXBVFHJFGOVAQ-UHFFFAOYSA-N
XLogP4.59
TPSA158.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.79
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-(aminomethyl)-N-[(2S)-3-[4-[2-fluoro-3-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459868
2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-ylbenzamide;hydrochloride
CID 122462061
N-[2-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]phenyl]oxane-4-carboxamide;hydrochloride
CID 122462066
4-(aminomethyl)-N-[3-[4-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123780777
4-(aminomethyl)-N-[(2S)-3-[4-[2-methyl-5-(piperazine-1-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122459794
N-[3-[4-(3-amino-1H-indazol-4-yl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 123527403
4-(aminomethyl)-N-[(2S)-3-[4-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-2-methylphenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 122528478
4-(aminomethyl)-N-[3-[4-methyl-3-[3-(morpholine-4-carbonyl)phenyl]phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123986650
4-(aminomethyl)-N-[1-oxo-3-[4-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide
CID 123225133
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(1-hydroxypropan-2-yl)-3-methylbenzamide;hydrochloride
CID 122528272
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-chloro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 122528449
4-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 123890881

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide (CID 123354430) is 4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)NC(Cc2ccc(-c3ccccc3C(=O)N3CCCCC3)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is DOXBVFHJFGOVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O3/c37-23-25-10-14-28(15-11-25)34(45)39-32(35(46)38-29-18-16-27(17-19-29)33-40-42-43-41-33)22-24-8-12-26(13-9-24)30-6-2-3-7-31(30)36(47)44-20-4-1-5-21-44/h2-3,6-9,12-13,16-19,25,28,32H,1,4-5,10-11,14-15,20-23,37H2,(H,38,46)(H,39,45)(H,40,41,42,43).
What are the key properties of 4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 634.79 g/mol, XLogP of 4.59, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-oxo-3-[4-[2-(piperidine-1-carbonyl)phenyl]phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123354430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).