(1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

C23H22N4O — CID 90430270

IUPAC(1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1ccc2c(cnc3ccccc32)c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H22N4O/c24-12-18(27-23(28)22-15-6-7-17(11-15)26-22)10-14-5-8-19-16(9-14)13-25-21-4-2-1-3-20(19)21/h1-5,8-9,13,15,17-18,22,26H,6-7,10-11H2,(H,27,28)/t15-,17+,18?,22-/m0/s1
InChIKeyPKYHSYLOBVYURX-JJOTWVSXSA-N
MW370.46 g/mol
LogP3.08
Rot. Bonds4

About (1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 90430270) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is (1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID90430270
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name(1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESN#CC(Cc1ccc2c(cnc3ccccc32)c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2
InChIInChI=1S/C23H22N4O/c24-12-18(27-23(28)22-15-6-7-17(11-15)26-22)10-14-5-8-19-16(9-14)13-25-21-4-2-1-3-20(19)21/h1-5,8-9,13,15,17-18,22,26H,6-7,10-11H2,(H,27,28)/t15-,17+,18?,22-/m0/s1
InChIKeyPKYHSYLOBVYURX-JJOTWVSXSA-N
XLogP3.08
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 90430270) is (1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is N#CC(Cc1ccc2c(cnc3ccccc32)c1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is PKYHSYLOBVYURX-JJOTWVSXSA-N. The full InChI is InChI=1S/C23H22N4O/c24-12-18(27-23(28)22-15-6-7-17(11-15)26-22)10-14-5-8-19-16(9-14)13-25-21-4-2-1-3-20(19)21/h1-5,8-9,13,15,17-18,22,26H,6-7,10-11H2,(H,27,28)/t15-,17+,18?,22-/m0/s1.
What are the key properties of (1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 370.46 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-(1-cyano-2-phenanthridin-8-ylethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 90430270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).