1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide

C23H34N4O3 — CID 70969654

IUPAC1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)C(NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(=O)NCCCO
InChIInChI=1S/C23H34N4O3/c1-16(2)20(22(29)24-13-8-14-28)25-23(30)21-18-11-6-7-12-19(18)27(26-21)15-17-9-4-3-5-10-17/h6-7,11-12,16-17,20,28H,3-5,8-10,13-15H2,1-2H3,(H,24,29)(H,25,30)
InChIKeySHSQKHGLWKCMOW-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.87
Rot. Bonds9

About 1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 70969654) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID70969654
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)C(NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(=O)NCCCO
InChIInChI=1S/C23H34N4O3/c1-16(2)20(22(29)24-13-8-14-28)25-23(30)21-18-11-6-7-12-19(18)27(26-21)15-17-9-4-3-5-10-17/h6-7,11-12,16-17,20,28H,3-5,8-10,13-15H2,1-2H3,(H,24,29)(H,25,30)
InChIKeySHSQKHGLWKCMOW-UHFFFAOYSA-N
XLogP2.87
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
(3H)granisetron
CID 3510
Apinaca
CID 57404063
Adb-butinaca
CID 155907792
5F-Cumyl-PINACA
CID 86274158
AB-Chminaca
CID 44206133
Granisetron (JAN/USAN/INN)
CID 5284566
Amb-fubinaca
CID 119026173
MDMB-Fubinaca
CID 119025665
AB-Pinaca
CID 71301472
Granisetron
CID 86287410
5-Fluoro-apinaca
CID 71711119

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 70969654) is 1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)C(NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(=O)NCCCO.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is SHSQKHGLWKCMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-16(2)20(22(29)24-13-8-14-28)25-23(30)21-18-11-6-7-12-19(18)27(26-21)15-17-9-4-3-5-10-17/h6-7,11-12,16-17,20,28H,3-5,8-10,13-15H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of 1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[1-(3-hydroxypropylamino)-3-methyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 70969654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).