4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide

C36H45N7O3 — CID 123988308

IUPAC4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide
SMILESNCC1CCC(C(O)NC(Cc2cccc(-c3ccc(C(=O)NC4CCNCC4)cc3)c2)C(=O)Nc2ccc3cn[nH]c3c2)CC1
InChIInChI=1S/C36H45N7O3/c37-21-23-4-6-26(7-5-23)35(45)42-33(36(46)41-31-13-12-29-22-39-43-32(29)20-31)19-24-2-1-3-28(18-24)25-8-10-27(11-9-25)34(44)40-30-14-16-38-17-15-30/h1-3,8-13,18,20,22-23,26,30,33,35,38,42,45H,4-7,14-17,19,21,37H2,(H,39,43)(H,40,44)(H,41,46)
InChIKeyVOVYBVBFMPBALG-UHFFFAOYSA-N
MW623.80 g/mol
LogP3.93
Rot. Bonds11

About 4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide

4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide (PubChem CID 123988308) has the molecular formula C36H45N7O3 and a molecular weight of 623.80 g/mol. Its IUPAC name is 4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide.

Molecular Properties

Compound Name4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide
PubChem CID123988308
Molecular FormulaC36H45N7O3
Molecular Weight623.80 g/mol
Exact Mass623.36
IUPAC Name4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide
SMILESNCC1CCC(C(O)NC(Cc2cccc(-c3ccc(C(=O)NC4CCNCC4)cc3)c2)C(=O)Nc2ccc3cn[nH]c3c2)CC1
InChIInChI=1S/C36H45N7O3/c37-21-23-4-6-26(7-5-23)35(45)42-33(36(46)41-31-13-12-29-22-39-43-32(29)20-31)19-24-2-1-3-28(18-24)25-8-10-27(11-9-25)34(44)40-30-14-16-38-17-15-30/h1-3,8-13,18,20,22-23,26,30,33,35,38,42,45H,4-7,14-17,19,21,37H2,(H,39,43)(H,40,44)(H,41,46)
InChIKeyVOVYBVBFMPBALG-UHFFFAOYSA-N
XLogP3.93
TPSA157.19 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 53.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[4-[[(2S)-3-[3-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamic acid
CID 122484002
(2R)-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-2-[[4-[2-methyl-4-(2-piperidin-4-ylacetyl)phenyl]phenyl]methyl]-4-oxobutanamide
CID 148680651
3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 123280884
3-[4-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-5-methyl-N-piperidin-4-ylbenzamide
CID 123937500
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
6-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-[4-(cyclobutylcarbamoyl)-2-methylphenyl]phenyl]propanoyl]amino]-1H-indole-2-carboxylic acid;hydrochloride
CID 122528280
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
tert-butyl N-[[4-[[(2S)-3-[4-[4-[(3-hydroxycyclobutyl)carbamoyl]-2-methylphenyl]phenyl]-1-(1H-indazol-6-ylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 122552213
(2R)-2-[[4-[4-(4-aminobutanoyl)-2-methylphenyl]phenyl]methyl]-4-[4-(aminomethyl)cyclohexyl]-N-(1H-indazol-6-yl)-4-oxobutanamide
CID 160612816
4-(aminomethyl)-N-piperidin-4-ylbenzamide
CID 110463043
4-[4-[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]-N-piperidin-4-yl-2-(trifluoromethyl)benzamide;hydrochloride
CID 122528310
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide?
The IUPAC name of 4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide (CID 123988308) is 4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide.
What is the SMILES notation for 4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide?
The canonical SMILES for 4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide is NCC1CCC(C(O)NC(Cc2cccc(-c3ccc(C(=O)NC4CCNCC4)cc3)c2)C(=O)Nc2ccc3cn[nH]c3c2)CC1.
What is the InChIKey of 4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide?
The InChIKey is VOVYBVBFMPBALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O3/c37-21-23-4-6-26(7-5-23)35(45)42-33(36(46)41-31-13-12-29-22-39-43-32(29)20-31)19-24-2-1-3-28(18-24)25-8-10-27(11-9-25)34(44)40-30-14-16-38-17-15-30/h1-3,8-13,18,20,22-23,26,30,33,35,38,42,45H,4-7,14-17,19,21,37H2,(H,39,43)(H,40,44)(H,41,46).
What are the key properties of 4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide?
4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide has a molecular weight of 623.80 g/mol, XLogP of 3.93, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[[4-(aminomethyl)cyclohexyl]-hydroxymethyl]amino]-3-(1H-indazol-6-ylamino)-3-oxopropyl]phenyl]-N-piperidin-4-ylbenzamide is sourced from PubChem (CID 123988308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).