N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide

C28H34N4O3 — CID 57045190

IUPACN-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide
SMILESCOc1cccc(CCCN2CCC(CNC(=O)C3=CC4=CNC5=CC=CC(=C3)N45)CC2)c1OC
InChIInChI=1S/C28H34N4O3/c1-34-25-9-3-6-21(27(25)35-2)7-5-13-31-14-11-20(12-15-31)18-30-28(33)22-16-23-8-4-10-26-29-19-24(17-22)32(23)26/h3-4,6,8-10,16-17,19-20,29H,5,7,11-15,18H2,1-2H3,(H,30,33)
InChIKeyZXNZSCHLDYVZDX-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.45
Rot. Bonds9

About N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide

N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide (PubChem CID 57045190) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide.

Molecular Properties

Compound NameN-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide
PubChem CID57045190
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC NameN-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide
SMILESCOc1cccc(CCCN2CCC(CNC(=O)C3=CC4=CNC5=CC=CC(=C3)N45)CC2)c1OC
InChIInChI=1S/C28H34N4O3/c1-34-25-9-3-6-21(27(25)35-2)7-5-13-31-14-11-20(12-15-31)18-30-28(33)22-16-23-8-4-10-26-29-19-24(17-22)32(23)26/h3-4,6,8-10,16-17,19-20,29H,5,7,11-15,18H2,1-2H3,(H,30,33)
InChIKeyZXNZSCHLDYVZDX-UHFFFAOYSA-N
XLogP3.45
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide?
The IUPAC name of N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide (CID 57045190) is N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide.
What is the SMILES notation for N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide?
The canonical SMILES for N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide is COc1cccc(CCCN2CCC(CNC(=O)C3=CC4=CNC5=CC=CC(=C3)N45)CC2)c1OC.
What is the InChIKey of N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide?
The InChIKey is ZXNZSCHLDYVZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-34-25-9-3-6-21(27(25)35-2)7-5-13-31-14-11-20(12-15-31)18-30-28(33)22-16-23-8-4-10-26-29-19-24(17-22)32(23)26/h3-4,6,8-10,16-17,19-20,29H,5,7,11-15,18H2,1-2H3,(H,30,33).
What are the key properties of N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide?
N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(2,3-dimethoxyphenyl)propyl]piperidin-4-yl]methyl]-2,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),3,5,7,9-pentaene-6-carboxamide is sourced from PubChem (CID 57045190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).