1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C24H36N6O3 — CID 70969581

IUPAC1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCCN)c2ccccc12)C(=O)NCCNC(=O)C1CC1
InChIInChI=1S/C24H36N6O3/c1-24(2,3)20(23(33)27-14-13-26-21(31)16-10-11-16)28-22(32)19-17-8-4-5-9-18(17)30(29-19)15-7-6-12-25/h4-5,8-9,16,20H,6-7,10-15,25H2,1-3H3,(H,26,31)(H,27,33)(H,28,32)
InChIKeyDHFJTEFZAXUVCL-UHFFFAOYSA-N
MW456.59 g/mol
LogP1.56
Rot. Bonds11

About 1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 70969581) has the molecular formula C24H36N6O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID70969581
Molecular FormulaC24H36N6O3
Molecular Weight456.59 g/mol
Exact Mass456.28
IUPAC Name1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCCN)c2ccccc12)C(=O)NCCNC(=O)C1CC1
InChIInChI=1S/C24H36N6O3/c1-24(2,3)20(23(33)27-14-13-26-21(31)16-10-11-16)28-22(32)19-17-8-4-5-9-18(17)30(29-19)15-7-6-12-25/h4-5,8-9,16,20H,6-7,10-15,25H2,1-3H3,(H,26,31)(H,27,33)(H,28,32)
InChIKeyDHFJTEFZAXUVCL-UHFFFAOYSA-N
XLogP1.56
TPSA131.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 70969581) is 1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CCCCN)c2ccccc12)C(=O)NCCNC(=O)C1CC1.
What is the InChIKey of 1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is DHFJTEFZAXUVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O3/c1-24(2,3)20(23(33)27-14-13-26-21(31)16-10-11-16)28-22(32)19-17-8-4-5-9-18(17)30(29-19)15-7-6-12-25/h4-5,8-9,16,20H,6-7,10-15,25H2,1-3H3,(H,26,31)(H,27,33)(H,28,32).
What are the key properties of 1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 1.56, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-N-[1-[2-(cyclopropanecarbonylamino)ethylamino]-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 70969581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).