1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C22H31N5O3 — CID 70969741

IUPAC1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCCC(N)=O)c2ccccc12)C(=O)NC1CC1
InChIInChI=1S/C22H31N5O3/c1-22(2,3)19(21(30)24-14-11-12-14)25-20(29)18-15-8-4-5-9-16(15)27(26-18)13-7-6-10-17(23)28/h4-5,8-9,14,19H,6-7,10-13H2,1-3H3,(H2,23,28)(H,24,30)(H,25,29)
InChIKeyZNJIPAXTZRDMOA-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.12
Rot. Bonds9

About 1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 70969741) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID70969741
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCCC(N)=O)c2ccccc12)C(=O)NC1CC1
InChIInChI=1S/C22H31N5O3/c1-22(2,3)19(21(30)24-14-11-12-14)25-20(29)18-15-8-4-5-9-16(15)27(26-18)13-7-6-10-17(23)28/h4-5,8-9,14,19H,6-7,10-13H2,1-3H3,(H2,23,28)(H,24,30)(H,25,29)
InChIKeyZNJIPAXTZRDMOA-UHFFFAOYSA-N
XLogP2.12
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.12
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 70969741) is 1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CCCCC(N)=O)c2ccccc12)C(=O)NC1CC1.
What is the InChIKey of 1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is ZNJIPAXTZRDMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-22(2,3)19(21(30)24-14-11-12-14)25-20(29)18-15-8-4-5-9-16(15)27(26-18)13-7-6-10-17(23)28/h4-5,8-9,14,19H,6-7,10-13H2,1-3H3,(H2,23,28)(H,24,30)(H,25,29).
What are the key properties of 1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 2.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-5-oxopentyl)-N-[1-(cyclopropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 70969741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).