(1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H29N3O — CID 172669025

IUPAC(1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC1(C)Cc2ccccc2CN1Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C23H29N3O/c1-23(2)10-17-5-3-4-6-18(17)14-25(23)15-19-7-8-21-20-9-16(11-24-12-20)13-26(21)22(19)27/h3-8,16,20,24H,9-15H2,1-2H3/t16-,20+/m0/s1
InChIKeyIPEWIECVHVPKAJ-OXJNMPFZSA-N
MW363.51 g/mol
LogP2.89
Rot. Bonds2

About (1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172669025) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is (1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172669025
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name(1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC1(C)Cc2ccccc2CN1Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C23H29N3O/c1-23(2)10-17-5-3-4-6-18(17)14-25(23)15-19-7-8-21-20-9-16(11-24-12-20)13-26(21)22(19)27/h3-8,16,20,24H,9-15H2,1-2H3/t16-,20+/m0/s1
InChIKeyIPEWIECVHVPKAJ-OXJNMPFZSA-N
XLogP2.89
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172669025) is (1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC1(C)Cc2ccccc2CN1Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IPEWIECVHVPKAJ-OXJNMPFZSA-N. The full InChI is InChI=1S/C23H29N3O/c1-23(2)10-17-5-3-4-6-18(17)14-25(23)15-19-7-8-21-20-9-16(11-24-12-20)13-26(21)22(19)27/h3-8,16,20,24H,9-15H2,1-2H3/t16-,20+/m0/s1.
What are the key properties of (1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 363.51 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172669025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).