(5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C24H28N4O2 — CID 135688555

IUPAC(5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)N/N=C/c3c(O)ccc4ccccc34)c2C1
InChIInChI=1S/C24H28N4O2/c1-4-24(2,3)16-10-11-20-18(13-16)22(27-26-20)23(30)28-25-14-19-17-8-6-5-7-15(17)9-12-21(19)29/h5-9,12,14,16,29H,4,10-11,13H2,1-3H3,(H,26,27)(H,28,30)/b25-14+/t16-/m1/s1
InChIKeyMYHYEIJLPMYUCE-FRQJIFLKSA-N
MW404.51 g/mol
LogP4.57
Rot. Bonds5

About (5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

(5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 135688555) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID135688555
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name(5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)N/N=C/c3c(O)ccc4ccccc34)c2C1
InChIInChI=1S/C24H28N4O2/c1-4-24(2,3)16-10-11-20-18(13-16)22(27-26-20)23(30)28-25-14-19-17-8-6-5-7-15(17)9-12-21(19)29/h5-9,12,14,16,29H,4,10-11,13H2,1-3H3,(H,26,27)(H,28,30)/b25-14+/t16-/m1/s1
InChIKeyMYHYEIJLPMYUCE-FRQJIFLKSA-N
XLogP4.57
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-N-[(Z)-1H-indol-3-ylmethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 136792569
(5R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 136906007
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 135875328
N-[1-(4-chlorophenyl)ethylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 3770779
5-cyclopropyl-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 847664
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582432
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135781772
4-(dimethylamino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 136737019
4-(dimethylamino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135465938
tert-butyl N-[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 2692498
4-hydroxy-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135400287
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 136700625

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of (5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 135688555) is (5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for (5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for (5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is CCC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)N/N=C/c3c(O)ccc4ccccc34)c2C1.
What is the InChIKey of (5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is MYHYEIJLPMYUCE-FRQJIFLKSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-4-24(2,3)16-10-11-20-18(13-16)22(27-26-20)23(30)28-25-14-19-17-8-6-5-7-15(17)9-12-21(19)29/h5-9,12,14,16,29H,4,10-11,13H2,1-3H3,(H,26,27)(H,28,30)/b25-14+/t16-/m1/s1.
What are the key properties of (5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
(5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 135688555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).