N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide

C21H32N6O2 — CID 163637662

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide
SMILESCCCNC(O)Nc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nn(CC)c2c1
InChIInChI=1S/C21H32N6O2/c1-3-9-22-21(29)23-15-5-6-16-18(12-15)27(4-2)25-19(16)20(28)24-17-13-26-10-7-14(17)8-11-26/h5-6,12,14,17,21-23,29H,3-4,7-11,13H2,1-2H3,(H,24,28)/t17-,21?/m1/s1
InChIKeyIBORVRROZUEWSW-OQHSHRKDSA-N
MW400.53 g/mol
LogP1.57
Rot. Bonds8

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide (PubChem CID 163637662) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide
PubChem CID163637662
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide
SMILESCCCNC(O)Nc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nn(CC)c2c1
InChIInChI=1S/C21H32N6O2/c1-3-9-22-21(29)23-15-5-6-16-18(12-15)27(4-2)25-19(16)20(28)24-17-13-26-10-7-14(17)8-11-26/h5-6,12,14,17,21-23,29H,3-4,7-11,13H2,1-2H3,(H,24,28)/t17-,21?/m1/s1
InChIKeyIBORVRROZUEWSW-OQHSHRKDSA-N
XLogP1.57
TPSA94.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide (CID 163637662) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide is CCCNC(O)Nc1ccc2c(C(=O)N[C@@H]3CN4CCC3CC4)nn(CC)c2c1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide?
The InChIKey is IBORVRROZUEWSW-OQHSHRKDSA-N. The full InChI is InChI=1S/C21H32N6O2/c1-3-9-22-21(29)23-15-5-6-16-18(12-15)27(4-2)25-19(16)20(28)24-17-13-26-10-7-14(17)8-11-26/h5-6,12,14,17,21-23,29H,3-4,7-11,13H2,1-2H3,(H,24,28)/t17-,21?/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide has a molecular weight of 400.53 g/mol, XLogP of 1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-ethyl-6-[[hydroxy(propylamino)methyl]amino]indazole-3-carboxamide is sourced from PubChem (CID 163637662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).