N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide

C18H17N3O — CID 99696102

IUPACN-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccc(C(=O)NC[C@@H]2[C@@H]3CCc4ccccc4[C@H]23)[nH]1
InChIInChI=1S/C18H17N3O/c19-9-12-6-8-16(21-12)18(22)20-10-15-14-7-5-11-3-1-2-4-13(11)17(14)15/h1-4,6,8,14-15,17,21H,5,7,10H2,(H,20,22)/t14-,15+,17-/m0/s1
InChIKeyRGDLECFYKSJBIO-UXLLHSPISA-N
MW291.35 g/mol
LogP2.59
Rot. Bonds3

About N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide

N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide (PubChem CID 99696102) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide
PubChem CID99696102
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC NameN-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccc(C(=O)NC[C@@H]2[C@@H]3CCc4ccccc4[C@H]23)[nH]1
InChIInChI=1S/C18H17N3O/c19-9-12-6-8-16(21-12)18(22)20-10-15-14-7-5-11-3-1-2-4-13(11)17(14)15/h1-4,6,8,14-15,17,21H,5,7,10H2,(H,20,22)/t14-,15+,17-/m0/s1
InChIKeyRGDLECFYKSJBIO-UXLLHSPISA-N
XLogP2.59
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide with MolForge

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Related Compounds

5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 124572413
N-[3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethylcarbamoylamino)propyl]-2-methylpropanamide
CID 75390041
3-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-ylmethyl)-1-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 102553470
N-[(3-hydroxycyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106120154
N-(6-iodohexyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 107848547
(5S)-5-[[(1aR,7bR)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-4,5-dihydro-1H-imidazole;(E)-but-2-enedioic acid
CID 70274216
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 104972141
N-[(3-bromocyclopentyl)methyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 106128697
3-N,5-N-bis(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)pyridine-3,5-dicarboxamide
CID 154840149
2-(1-cyano-1,2,3,4-tetrahydronaphthalen-2-yl)acetic acid
CID 173357545
N-(5-bromopentan-2-yl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114316551
N-[2-(2-chloroethoxy)ethyl]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxamide
CID 114297799

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide (CID 99696102) is N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide is N#Cc1ccc(C(=O)NC[C@@H]2[C@@H]3CCc4ccccc4[C@H]23)[nH]1.
What is the InChIKey of N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide?
The InChIKey is RGDLECFYKSJBIO-UXLLHSPISA-N. The full InChI is InChI=1S/C18H17N3O/c19-9-12-6-8-16(21-12)18(22)20-10-15-14-7-5-11-3-1-2-4-13(11)17(14)15/h1-4,6,8,14-15,17,21H,5,7,10H2,(H,20,22)/t14-,15+,17-/m0/s1.
What are the key properties of N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide?
N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,1aR,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methyl]-5-cyano-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 99696102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).