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

C31H34N10O2 — CID 123527403

IUPACN-[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
SMILESNCC1CCC(C(=O)NC(Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C31H34N10O2/c32-17-19-6-10-22(11-7-19)30(42)35-26(31(43)34-23-14-12-21(13-15-23)29-38-40-41-39-29)16-18-4-8-20(9-5-18)24-2-1-3-25-27(24)28(33)37-36-25/h1-5,8-9,12-15,19,22,26H,6-7,10-11,16-17,32H2,(H,34,43)(H,35,42)(H3,33,36,37)(H,38,39,40,41)
InChIKeyAXAYHYDGAHKPIV-UHFFFAOYSA-N
MW578.68 g/mol
LogP3.42
Rot. Bonds9

About 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

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 (PubChem CID 123527403) has the molecular formula C31H34N10O2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123527403
Molecular FormulaC31H34N10O2
Molecular Weight578.68 g/mol
Exact Mass578.29
IUPAC NameN-[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
SMILESNCC1CCC(C(=O)NC(Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1
InChIInChI=1S/C31H34N10O2/c32-17-19-6-10-22(11-7-19)30(42)35-26(31(43)34-23-14-12-21(13-15-23)29-38-40-41-39-29)16-18-4-8-20(9-5-18)24-2-1-3-25-27(24)28(33)37-36-25/h1-5,8-9,12-15,19,22,26H,6-7,10-11,16-17,32H2,(H,34,43)(H,35,42)(H3,33,36,37)(H,38,39,40,41)
InChIKeyAXAYHYDGAHKPIV-UHFFFAOYSA-N
XLogP3.42
TPSA193.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 53.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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-[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
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
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
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-[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-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-piperidin-4-ylbenzamide
CID 123367702
4-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-3-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 123934459
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-(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
3-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 122459803

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCC1CCC(C(=O)NC(Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is AXAYHYDGAHKPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N10O2/c32-17-19-6-10-22(11-7-19)30(42)35-26(31(43)34-23-14-12-21(13-15-23)29-38-40-41-39-29)16-18-4-8-20(9-5-18)24-2-1-3-25-27(24)28(33)37-36-25/h1-5,8-9,12-15,19,22,26H,6-7,10-11,16-17,32H2,(H,34,43)(H,35,42)(H3,33,36,37)(H,38,39,40,41).
What are the key properties of 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?
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 has a molecular weight of 578.68 g/mol, XLogP of 3.42, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123527403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).