1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate

C33H38N8O6 — CID 159251896

IUPAC1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(Cc2ccc(N3C[C@@H]4C(CO)[C@@H]4C3)nc2)c1.O=C(O)c1cnn(Cc2ccc(N3C[C@@H]4C(CO)[C@@H]4C3)nc2)c1
InChIInChI=1S/C17H20N4O3.C16H18N4O3/c1-24-17(23)12-5-19-21(7-12)6-11-2-3-16(18-4-11)20-8-13-14(9-20)15(13)10-22;21-9-14-12-7-19(8-13(12)14)15-2-1-10(3-17-15)5-20-6-11(4-18-20)16(22)23/h2-5,7,13-15,22H,6,8-10H2,1H3;1-4,6,12-14,21H,5,7-9H2,(H,22,23)/t13-,14+,15?;12-,13+,14?
InChIKeyKVKACRCZTJGFGR-KYCZOYNDSA-N
MW642.72 g/mol
LogP1.49
Rot. Bonds10

About 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate

1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 159251896) has the molecular formula C33H38N8O6 and a molecular weight of 642.72 g/mol. Its IUPAC name is 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID159251896
Molecular FormulaC33H38N8O6
Molecular Weight642.72 g/mol
Exact Mass642.29
IUPAC Name1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(Cc2ccc(N3C[C@@H]4C(CO)[C@@H]4C3)nc2)c1.O=C(O)c1cnn(Cc2ccc(N3C[C@@H]4C(CO)[C@@H]4C3)nc2)c1
InChIInChI=1S/C17H20N4O3.C16H18N4O3/c1-24-17(23)12-5-19-21(7-12)6-11-2-3-16(18-4-11)20-8-13-14(9-20)15(13)10-22;21-9-14-12-7-19(8-13(12)14)15-2-1-10(3-17-15)5-20-6-11(4-18-20)16(22)23/h2-5,7,13-15,22H,6,8-10H2,1H3;1-4,6,12-14,21H,5,7-9H2,(H,22,23)/t13-,14+,15?;12-,13+,14?
InChIKeyKVKACRCZTJGFGR-KYCZOYNDSA-N
XLogP1.49
TPSA171.96 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 159251896) is 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate is COC(=O)c1cnn(Cc2ccc(N3C[C@@H]4C(CO)[C@@H]4C3)nc2)c1.O=C(O)c1cnn(Cc2ccc(N3C[C@@H]4C(CO)[C@@H]4C3)nc2)c1.
What is the InChIKey of 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is KVKACRCZTJGFGR-KYCZOYNDSA-N. The full InChI is InChI=1S/C17H20N4O3.C16H18N4O3/c1-24-17(23)12-5-19-21(7-12)6-11-2-3-16(18-4-11)20-8-13-14(9-20)15(13)10-22;21-9-14-12-7-19(8-13(12)14)15-2-1-10(3-17-15)5-20-6-11(4-18-20)16(22)23/h2-5,7,13-15,22H,6,8-10H2,1H3;1-4,6,12-14,21H,5,7-9H2,(H,22,23)/t13-,14+,15?;12-,13+,14?.
What are the key properties of 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate?
1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 642.72 g/mol, XLogP of 1.49, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylic acid;methyl 1-[[6-[(1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 159251896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).