N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C28H29ClN4O3 — CID 22177759

IUPACN-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCN(Cc1ccc2c(c1)OCO2)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2
InChIInChI=1S/C28H29ClN4O3/c1-4-12-32(15-18-8-11-24-25(13-18)36-16-35-24)28-21-6-5-7-23(21)30-27-26(17(2)31-33(27)28)20-10-9-19(34-3)14-22(20)29/h8-11,13-14H,4-7,12,15-16H2,1-3H3
InChIKeyCYOAMKQHJQDWSZ-UHFFFAOYSA-N
MW505.02 g/mol
LogP6.00
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22177759) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22177759
Molecular FormulaC28H29ClN4O3
Molecular Weight505.02 g/mol
Exact Mass504.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCCN(Cc1ccc2c(c1)OCO2)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2
InChIInChI=1S/C28H29ClN4O3/c1-4-12-32(15-18-8-11-24-25(13-18)36-16-35-24)28-21-6-5-7-23(21)30-27-26(17(2)31-33(27)28)20-10-9-19(34-3)14-22(20)29/h8-11,13-14H,4-7,12,15-16H2,1-3H3
InChIKeyCYOAMKQHJQDWSZ-UHFFFAOYSA-N
XLogP6.00
TPSA61.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22177759) is N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCCN(Cc1ccc2c(c1)OCO2)c1c2c(nc3c(-c4ccc(OC)cc4Cl)c(C)nn13)CCC2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is CYOAMKQHJQDWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-4-12-32(15-18-8-11-24-25(13-18)36-16-35-24)28-21-6-5-7-23(21)30-27-26(17(2)31-33(27)28)20-10-9-19(34-3)14-22(20)29/h8-11,13-14H,4-7,12,15-16H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 505.02 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-10-(2-chloro-4-methoxyphenyl)-11-methyl-N-propyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22177759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).