(1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C13H16ClN5O — CID 118643577

IUPAC(1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1c(Cl)cnc(N)c1N
InChIInChI=1S/C13H16ClN5O/c14-7-4-18-12(16)9(15)11(7)19-10-6-2-1-5(3-6)8(10)13(17)20/h1-2,4-6,8,10H,3,15H2,(H2,17,20)(H3,16,18,19)/t5-,6+,8?,10-/m1/s1
InChIKeyAWOJUYCXYHZCAS-RTBIVUEKSA-N
MW293.76 g/mol
LogP0.99
Rot. Bonds3

About (1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 118643577) has the molecular formula C13H16ClN5O and a molecular weight of 293.76 g/mol. Its IUPAC name is (1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID118643577
Molecular FormulaC13H16ClN5O
Molecular Weight293.76 g/mol
Exact Mass293.10
IUPAC Name(1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)C1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1c(Cl)cnc(N)c1N
InChIInChI=1S/C13H16ClN5O/c14-7-4-18-12(16)9(15)11(7)19-10-6-2-1-5(3-6)8(10)13(17)20/h1-2,4-6,8,10H,3,15H2,(H2,17,20)(H3,16,18,19)/t5-,6+,8?,10-/m1/s1
InChIKeyAWOJUYCXYHZCAS-RTBIVUEKSA-N
XLogP0.99
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 118643577) is (1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)C1[C@@H]2C=C[C@@H](C2)[C@H]1Nc1c(Cl)cnc(N)c1N.
What is the InChIKey of (1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is AWOJUYCXYHZCAS-RTBIVUEKSA-N. The full InChI is InChI=1S/C13H16ClN5O/c14-7-4-18-12(16)9(15)11(7)19-10-6-2-1-5(3-6)8(10)13(17)20/h1-2,4-6,8,10H,3,15H2,(H2,17,20)(H3,16,18,19)/t5-,6+,8?,10-/m1/s1.
What are the key properties of (1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 293.76 g/mol, XLogP of 0.99, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-[(2,3-diamino-5-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 118643577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).