(5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C22H27N3O — CID 166949633

IUPAC(5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1C2CNC[C@@H]21)c1nc2c(c3ccccc13)CCCC2
InChIInChI=1S/C22H27N3O/c1-22(2,25-21(26)19-16-11-23-12-17(16)19)20-15-9-4-3-7-13(15)14-8-5-6-10-18(14)24-20/h3-4,7,9,16-17,19,23H,5-6,8,10-12H2,1-2H3,(H,25,26)/t16-,17?,19?/m0/s1
InChIKeyBAAZBMJHGWJGJQ-MUYFXNHWSA-N
MW349.48 g/mol
LogP2.93
Rot. Bonds3

About (5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 166949633) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is (5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID166949633
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name(5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCC(C)(NC(=O)C1C2CNC[C@@H]21)c1nc2c(c3ccccc13)CCCC2
InChIInChI=1S/C22H27N3O/c1-22(2,25-21(26)19-16-11-23-12-17(16)19)20-15-9-4-3-7-13(15)14-8-5-6-10-18(14)24-20/h3-4,7,9,16-17,19,23H,5-6,8,10-12H2,1-2H3,(H,25,26)/t16-,17?,19?/m0/s1
InChIKeyBAAZBMJHGWJGJQ-MUYFXNHWSA-N
XLogP2.93
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 166949633) is (5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is CC(C)(NC(=O)C1C2CNC[C@@H]21)c1nc2c(c3ccccc13)CCCC2.
What is the InChIKey of (5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is BAAZBMJHGWJGJQ-MUYFXNHWSA-N. The full InChI is InChI=1S/C22H27N3O/c1-22(2,25-21(26)19-16-11-23-12-17(16)19)20-15-9-4-3-7-13(15)14-8-5-6-10-18(14)24-20/h3-4,7,9,16-17,19,23H,5-6,8,10-12H2,1-2H3,(H,25,26)/t16-,17?,19?/m0/s1.
What are the key properties of (5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 349.48 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[2-(1,2,3,4-tetrahydrophenanthridin-6-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 166949633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).