(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid

C15H18N4O3 — CID 167919403

IUPAC(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid
SMILESO=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12)N1CCc2cncnc2CC1
InChIInChI=1S/C15H18N4O3/c20-13(21)15-5-10(15)12(6-15)18-14(22)19-3-1-9-7-16-8-17-11(9)2-4-19/h7-8,10,12H,1-6H2,(H,18,22)(H,20,21)/t10-,12+,15-/m0/s1
InChIKeyIXTBKVQVBAYPLB-NVBFEUDRSA-N
MW302.33 g/mol
LogP0.45
Rot. Bonds2

About (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid

(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid (PubChem CID 167919403) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid
PubChem CID167919403
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid
SMILESO=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12)N1CCc2cncnc2CC1
InChIInChI=1S/C15H18N4O3/c20-13(21)15-5-10(15)12(6-15)18-14(22)19-3-1-9-7-16-8-17-11(9)2-4-19/h7-8,10,12H,1-6H2,(H,18,22)(H,20,21)/t10-,12+,15-/m0/s1
InChIKeyIXTBKVQVBAYPLB-NVBFEUDRSA-N
XLogP0.45
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid (CID 167919403) is (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid is O=C(N[C@@H]1C[C@@]2(C(=O)O)C[C@@H]12)N1CCc2cncnc2CC1.
What is the InChIKey of (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid?
The InChIKey is IXTBKVQVBAYPLB-NVBFEUDRSA-N. The full InChI is InChI=1S/C15H18N4O3/c20-13(21)15-5-10(15)12(6-15)18-14(22)19-3-1-9-7-16-8-17-11(9)2-4-19/h7-8,10,12H,1-6H2,(H,18,22)(H,20,21)/t10-,12+,15-/m0/s1.
What are the key properties of (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid?
(1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-(5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonylamino)bicyclo[2.1.0]pentane-1-carboxylic acid is sourced from PubChem (CID 167919403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).