benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate

C26H32N6O2 — CID 10766397

IUPACbenzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate
SMILESCn1c2c(c3c(N4CCCC4)nc(N4CCCC4)nc31)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C26H32N6O2/c1-29-21-11-16-32(26(33)34-18-19-9-3-2-4-10-19)17-20(21)22-23(29)27-25(31-14-7-8-15-31)28-24(22)30-12-5-6-13-30/h2-4,9-10H,5-8,11-18H2,1H3
InChIKeyVRDWIGDKUMWENT-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.86
Rot. Bonds4

About benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate

benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate (PubChem CID 10766397) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate.

Molecular Properties

Compound Namebenzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate
PubChem CID10766397
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Namebenzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate
SMILESCn1c2c(c3c(N4CCCC4)nc(N4CCCC4)nc31)CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C26H32N6O2/c1-29-21-11-16-32(26(33)34-18-19-9-3-2-4-10-19)17-20(21)22-23(29)27-25(31-14-7-8-15-31)28-24(22)30-12-5-6-13-30/h2-4,9-10H,5-8,11-18H2,1H3
InChIKeyVRDWIGDKUMWENT-UHFFFAOYSA-N
XLogP3.86
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate with MolForge

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Related Compounds

benzyl 4-(4-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050275
benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 42855421
benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 42855529
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid
CID 70916323
benzyl 2-(4-methylpiperidin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050415
2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11501456
benzyl 3,4,5,6,7,8-hexahydro-1H-isoquinoline-2-carboxylate
CID 101463739
benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 143944128
benzyl 5,6,11-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 11003857
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367

Frequently Asked Questions

What is the IUPAC name of benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate?
The IUPAC name of benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate (CID 10766397) is benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate.
What is the SMILES notation for benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate?
The canonical SMILES for benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate is Cn1c2c(c3c(N4CCCC4)nc(N4CCCC4)nc31)CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate?
The InChIKey is VRDWIGDKUMWENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-29-21-11-16-32(26(33)34-18-19-9-3-2-4-10-19)17-20(21)22-23(29)27-25(31-14-7-8-15-31)28-24(22)30-12-5-6-13-30/h2-4,9-10H,5-8,11-18H2,1H3.
What are the key properties of benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate?
benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate has a molecular weight of 460.58 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate is sourced from PubChem (CID 10766397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).