(5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H32N4O2 — CID 26143065

IUPAC(5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCOCCCN[C@H]1CCc2c(c(C(=O)N(C)Cc3ccccc3)nn2C)C1
InChIInChI=1S/C22H32N4O2/c1-4-28-14-8-13-23-18-11-12-20-19(15-18)21(24-26(20)3)22(27)25(2)16-17-9-6-5-7-10-17/h5-7,9-10,18,23H,4,8,11-16H2,1-3H3/t18-/m0/s1
InChIKeyBJRMZLCRAKDJIQ-SFHVURJKSA-N
MW384.52 g/mol
LogP2.57
Rot. Bonds9

About (5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

(5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 26143065) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is (5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID26143065
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name(5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCOCCCN[C@H]1CCc2c(c(C(=O)N(C)Cc3ccccc3)nn2C)C1
InChIInChI=1S/C22H32N4O2/c1-4-28-14-8-13-23-18-11-12-20-19(15-18)21(24-26(20)3)22(27)25(2)16-17-9-6-5-7-10-17/h5-7,9-10,18,23H,4,8,11-16H2,1-3H3/t18-/m0/s1
InChIKeyBJRMZLCRAKDJIQ-SFHVURJKSA-N
XLogP2.57
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-N-benzyl-5-[2-(diethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 51633358
N-benzyl-5-[2-(dimethylamino)ethylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45159102
N-benzyl-N,1-dimethyl-5-(3-morpholin-4-ylpropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163436
N-benzyl-5-(cyclopropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164837
(5R)-N-benzyl-N,1-dimethyl-5-(prop-2-enylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26224065
N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162273
N-benzyl-5-hydroxy-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 131952523
N-benzyl-5-(dimethylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162365
(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26228323
(5R)-N-(furan-2-ylmethyl)-N,1-dimethyl-5-(3-propan-2-yloxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26142306
5-[2-(4-fluorophenyl)ethylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160444
N-benzyl-N,1-dimethyl-5-[4-(2-oxopyrrolidin-1-yl)butyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 158648744

Frequently Asked Questions

What is the IUPAC name of (5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 26143065) is (5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is CCOCCCN[C@H]1CCc2c(c(C(=O)N(C)Cc3ccccc3)nn2C)C1.
What is the InChIKey of (5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is BJRMZLCRAKDJIQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-4-28-14-8-13-23-18-11-12-20-19(15-18)21(24-26(20)3)22(27)25(2)16-17-9-6-5-7-10-17/h5-7,9-10,18,23H,4,8,11-16H2,1-3H3/t18-/m0/s1.
What are the key properties of (5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-benzyl-5-(3-ethoxypropylamino)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 26143065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).