2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid

C18H22N4O3 — CID 101096898

IUPAC2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid
SMILESCn1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3CC(=O)O)c2ccccc21
InChIInChI=1S/C18H22N4O3/c1-21-15-5-3-2-4-14(15)17(20-21)18(25)19-11-8-12-6-7-13(9-11)22(12)10-16(23)24/h2-5,11-13H,6-10H2,1H3,(H,19,25)(H,23,24)/t11?,12-,13+
InChIKeyHTYIHJNVULUDMT-YHWZYXNKSA-N
MW342.40 g/mol
LogP1.38
Rot. Bonds4

About 2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid

2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid (PubChem CID 101096898) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid
PubChem CID101096898
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid
SMILESCn1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3CC(=O)O)c2ccccc21
InChIInChI=1S/C18H22N4O3/c1-21-15-5-3-2-4-14(15)17(20-21)18(25)19-11-8-12-6-7-13(9-11)22(12)10-16(23)24/h2-5,11-13H,6-10H2,1H3,(H,19,25)(H,23,24)/t11?,12-,13+
InChIKeyHTYIHJNVULUDMT-YHWZYXNKSA-N
XLogP1.38
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid with MolForge

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Related Compounds

1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;hydrochloride
CID 6918003
1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide;sulfuric acid
CID 46912690
methanesulfonic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 71728255
(Z)-but-2-enedioic acid;1-methyl-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 53251841
(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine;1-methyl-N-[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]indazole-3-carboxamide
CID 67274324
1-methyl-N-(4-oxocyclohexyl)indazole-3-carboxamide
CID 103118179
1-methyl-N-(9-methyl-1-azatricyclo[4.3.0.02,9]nonan-4-yl)indazole-3-carboxamide
CID 163714881
N-[(1R,5S)-9-[(4-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-1-methylindazole-3-carboxamide
CID 67845877
N-(2-aminocyclopropyl)-1-methylindazole-3-carboxamide
CID 103120569
N-[(1R,5S)-8-(2,2-dimethoxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylindazole-3-carboxamide
CID 67444536
N-[(1R,2R)-2-hydroxycyclohexyl]-1-methylindazole-3-carboxamide
CID 103120378
N-(2-hydroxycyclohexyl)-1-methylindazole-3-carboxamide
CID 103120150

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid?
The IUPAC name of 2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid (CID 101096898) is 2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid.
What is the SMILES notation for 2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid?
The canonical SMILES for 2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid is Cn1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid?
The InChIKey is HTYIHJNVULUDMT-YHWZYXNKSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-21-15-5-3-2-4-14(15)17(20-21)18(25)19-11-8-12-6-7-13(9-11)22(12)10-16(23)24/h2-5,11-13H,6-10H2,1H3,(H,19,25)(H,23,24)/t11?,12-,13+.
What are the key properties of 2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid?
2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid has a molecular weight of 342.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[(1-methylindazole-3-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]acetic acid is sourced from PubChem (CID 101096898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).