1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea

C18H16N4O — CID 21356030

IUPAC1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)NC2[C@H]3CCc4ccccc4[C@@H]23)nc1
InChIInChI=1S/C18H16N4O/c19-9-11-5-8-15(20-10-11)21-18(23)22-17-14-7-6-12-3-1-2-4-13(12)16(14)17/h1-5,8,10,14,16-17H,6-7H2,(H2,20,21,22,23)/t14-,16+,17?/m0/s1
InChIKeyMAWUKOSZOMFDNG-NOYLFRNESA-N
MW304.35 g/mol
LogP2.80
Rot. Bonds2

About 1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea

1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea (PubChem CID 21356030) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea.

Molecular Properties

Compound Name1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea
PubChem CID21356030
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea
SMILESN#Cc1ccc(NC(=O)NC2[C@H]3CCc4ccccc4[C@@H]23)nc1
InChIInChI=1S/C18H16N4O/c19-9-11-5-8-15(20-10-11)21-18(23)22-17-14-7-6-12-3-1-2-4-13(12)16(14)17/h1-5,8,10,14,16-17H,6-7H2,(H2,20,21,22,23)/t14-,16+,17?/m0/s1
InChIKeyMAWUKOSZOMFDNG-NOYLFRNESA-N
XLogP2.80
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The IUPAC name of 1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea (CID 21356030) is 1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea.
What is the SMILES notation for 1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The canonical SMILES for 1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea is N#Cc1ccc(NC(=O)NC2[C@H]3CCc4ccccc4[C@@H]23)nc1.
What is the InChIKey of 1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
The InChIKey is MAWUKOSZOMFDNG-NOYLFRNESA-N. The full InChI is InChI=1S/C18H16N4O/c19-9-11-5-8-15(20-10-11)21-18(23)22-17-14-7-6-12-3-1-2-4-13(12)16(14)17/h1-5,8,10,14,16-17H,6-7H2,(H2,20,21,22,23)/t14-,16+,17?/m0/s1.
What are the key properties of 1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea?
1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea has a molecular weight of 304.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]-3-(5-cyano-2-pyridinyl)urea is sourced from PubChem (CID 21356030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).