(1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide

C19H26N6O — CID 167924143

IUPAC(1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide
SMILESC[C@@H](Cn1cc(-c2cncnc2)nn1)NC(=O)[C@@H]1C[C@@H]2CCCCC[C@@H]21
InChIInChI=1S/C19H26N6O/c1-13(10-25-11-18(23-24-25)15-8-20-12-21-9-15)22-19(26)17-7-14-5-3-2-4-6-16(14)17/h8-9,11-14,16-17H,2-7,10H2,1H3,(H,22,26)/t13-,14-,16-,17+/m0/s1
InChIKeyKGFAEJOBAHVPPT-NXNVCVFFSA-N
MW354.46 g/mol
LogP2.46
Rot. Bonds5

About (1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide

(1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide (PubChem CID 167924143) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide.

Molecular Properties

Compound Name(1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide
PubChem CID167924143
Molecular FormulaC19H26N6O
Molecular Weight354.46 g/mol
Exact Mass354.22
IUPAC Name(1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide
SMILESC[C@@H](Cn1cc(-c2cncnc2)nn1)NC(=O)[C@@H]1C[C@@H]2CCCCC[C@@H]21
InChIInChI=1S/C19H26N6O/c1-13(10-25-11-18(23-24-25)15-8-20-12-21-9-15)22-19(26)17-7-14-5-3-2-4-6-16(14)17/h8-9,11-14,16-17H,2-7,10H2,1H3,(H,22,26)/t13-,14-,16-,17+/m0/s1
InChIKeyKGFAEJOBAHVPPT-NXNVCVFFSA-N
XLogP2.46
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide?
The IUPAC name of (1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide (CID 167924143) is (1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide.
What is the SMILES notation for (1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide?
The canonical SMILES for (1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide is C[C@@H](Cn1cc(-c2cncnc2)nn1)NC(=O)[C@@H]1C[C@@H]2CCCCC[C@@H]21.
What is the InChIKey of (1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide?
The InChIKey is KGFAEJOBAHVPPT-NXNVCVFFSA-N. The full InChI is InChI=1S/C19H26N6O/c1-13(10-25-11-18(23-24-25)15-8-20-12-21-9-15)22-19(26)17-7-14-5-3-2-4-6-16(14)17/h8-9,11-14,16-17H,2-7,10H2,1H3,(H,22,26)/t13-,14-,16-,17+/m0/s1.
What are the key properties of (1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide?
(1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide has a molecular weight of 354.46 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8R)-N-[(2S)-1-(4-pyrimidin-5-yltriazol-1-yl)propan-2-yl]bicyclo[5.2.0]nonane-8-carboxamide is sourced from PubChem (CID 167924143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).