[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone

C30H37N3O2 — CID 58313427

IUPAC[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N2CCCC2)cc1)c1cccc(OC)c1
InChIInChI=1S/C30H37N3O2/c1-3-17-32-25-13-15-27-26(32)14-16-28(25)33(27)29(23-7-6-8-24(20-23)35-2)21-9-11-22(12-10-21)30(34)31-18-4-5-19-31/h3,6-12,20,25-29H,1,4-5,13-19H2,2H3
InChIKeyKJVRTVHGXUCHDL-UHFFFAOYSA-N
MW471.65 g/mol
LogP4.89
Rot. Bonds7

About [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 58313427) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID58313427
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESC=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N2CCCC2)cc1)c1cccc(OC)c1
InChIInChI=1S/C30H37N3O2/c1-3-17-32-25-13-15-27-26(32)14-16-28(25)33(27)29(23-7-6-8-24(20-23)35-2)21-9-11-22(12-10-21)30(34)31-18-4-5-19-31/h3,6-12,20,25-29H,1,4-5,13-19H2,2H3
InChIKeyKJVRTVHGXUCHDL-UHFFFAOYSA-N
XLogP4.89
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.65
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 58313427) is [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone is C=CCN1C2CCC3C1CCC2N3C(c1ccc(C(=O)N2CCCC2)cc1)c1cccc(OC)c1.
What is the InChIKey of [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is KJVRTVHGXUCHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-3-17-32-25-13-15-27-26(32)14-16-28(25)33(27)29(23-7-6-8-24(20-23)35-2)21-9-11-22(12-10-21)30(34)31-18-4-5-19-31/h3,6-12,20,25-29H,1,4-5,13-19H2,2H3.
What are the key properties of [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 471.65 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methoxyphenyl)-(7-prop-2-enyl-2,7-diazatricyclo[4.4.0.03,8]decan-2-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58313427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).