1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea

C18H13N5O — CID 21356027

IUPAC1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)NC2[C@H]3Cc4cc(C#N)ccc4[C@@H]23)nc1
InChIInChI=1S/C18H13N5O/c19-7-10-1-3-13-12(5-10)6-14-16(13)17(14)23-18(24)22-15-4-2-11(8-20)9-21-15/h1-5,9,14,16-17H,6H2,(H2,21,22,23,24)/t14-,16+,17?/m0/s1
InChIKeyGVDGGYYZYBTECL-NOYLFRNESA-N
MW315.34 g/mol
LogP2.28
Rot. Bonds2

About 1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea

1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea (PubChem CID 21356027) has the molecular formula C18H13N5O and a molecular weight of 315.34 g/mol. Its IUPAC name is 1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea
PubChem CID21356027
Molecular FormulaC18H13N5O
Molecular Weight315.34 g/mol
Exact Mass315.11
IUPAC Name1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)NC2[C@H]3Cc4cc(C#N)ccc4[C@@H]23)nc1
InChIInChI=1S/C18H13N5O/c19-7-10-1-3-13-12(5-10)6-14-16(13)17(14)23-18(24)22-15-4-2-11(8-20)9-21-15/h1-5,9,14,16-17H,6H2,(H2,21,22,23,24)/t14-,16+,17?/m0/s1
InChIKeyGVDGGYYZYBTECL-NOYLFRNESA-N
XLogP2.28
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The IUPAC name of 1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea (CID 21356027) is 1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea.
What is the SMILES notation for 1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The canonical SMILES for 1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea is N#Cc1ccc(NC(=O)NC2[C@H]3Cc4cc(C#N)ccc4[C@@H]23)nc1.
What is the InChIKey of 1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The InChIKey is GVDGGYYZYBTECL-NOYLFRNESA-N. The full InChI is InChI=1S/C18H13N5O/c19-7-10-1-3-13-12(5-10)6-14-16(13)17(14)23-18(24)22-15-4-2-11(8-20)9-21-15/h1-5,9,14,16-17H,6H2,(H2,21,22,23,24)/t14-,16+,17?/m0/s1.
What are the key properties of 1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea?
1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea has a molecular weight of 315.34 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aS,6aS)-4-cyano-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-(5-cyano-2-pyridinyl)urea is sourced from PubChem (CID 21356027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).