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

C20H25N3O — CID 124572413

IUPAC5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CNC[C@@H]2[C@H]3CCc4ccccc4[C@@H]32)[nH]1
InChIInChI=1S/C20H25N3O/c1-23(2)20(24)18-10-8-14(22-18)11-21-12-17-16-9-7-13-5-3-4-6-15(13)19(16)17/h3-6,8,10,16-17,19,21-22H,7,9,11-12H2,1-2H3/t16-,17-,19+/m1/s1
InChIKeyCTTGTXJGAKWCCZ-LMMKCTJWSA-N
MW323.44 g/mol
LogP2.78
Rot. Bonds5

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

5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide (PubChem CID 124572413) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
PubChem CID124572413
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CNC[C@@H]2[C@H]3CCc4ccccc4[C@@H]32)[nH]1
InChIInChI=1S/C20H25N3O/c1-23(2)20(24)18-10-8-14(22-18)11-21-12-17-16-9-7-13-5-3-4-6-15(13)19(16)17/h3-6,8,10,16-17,19,21-22H,7,9,11-12H2,1-2H3/t16-,17-,19+/m1/s1
InChIKeyCTTGTXJGAKWCCZ-LMMKCTJWSA-N
XLogP2.78
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 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) is 5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is CN(C)C(=O)c1ccc(CNC[C@@H]2[C@H]3CCc4ccccc4[C@@H]32)[nH]1.
What is the InChIKey of 5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
The InChIKey is CTTGTXJGAKWCCZ-LMMKCTJWSA-N. The full InChI is InChI=1S/C20H25N3O/c1-23(2)20(24)18-10-8-14(22-18)11-21-12-17-16-9-7-13-5-3-4-6-15(13)19(16)17/h3-6,8,10,16-17,19,21-22H,7,9,11-12H2,1-2H3/t16-,17-,19+/m1/s1.
What are the key properties of 5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide?
5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide has a molecular weight of 323.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1R,1aS,7bS)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl]methylamino]methyl]-N,N-dimethyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 124572413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).