4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine

C37H52N4 — CID 123332588

IUPAC4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine
SMILESCCCn1cc(CC(CCn2cc(CCN)c3c4c(ccc32)CCCCCC4)NC)c2c3c(ccc21)CCCCC3
InChIInChI=1S/C37H52N4/c1-3-22-40-26-30(37-33-14-10-6-8-12-28(33)16-18-35(37)40)24-31(39-2)20-23-41-25-29(19-21-38)36-32-13-9-5-4-7-11-27(32)15-17-34(36)41/h15-18,25-26,31,39H,3-14,19-24,38H2,1-2H3
InChIKeyQTZIVKHCJJXSPE-UHFFFAOYSA-N
MW552.85 g/mol
LogP7.66
Rot. Bonds10

About 4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine

4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine (PubChem CID 123332588) has the molecular formula C37H52N4 and a molecular weight of 552.85 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine
PubChem CID123332588
Molecular FormulaC37H52N4
Molecular Weight552.85 g/mol
Exact Mass552.42
IUPAC Name4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine
SMILESCCCn1cc(CC(CCn2cc(CCN)c3c4c(ccc32)CCCCCC4)NC)c2c3c(ccc21)CCCCC3
InChIInChI=1S/C37H52N4/c1-3-22-40-26-30(37-33-14-10-6-8-12-28(33)16-18-35(37)40)24-31(39-2)20-23-41-25-29(19-21-38)36-32-13-9-5-4-7-11-27(32)15-17-34(36)41/h15-18,25-26,31,39H,3-14,19-24,38H2,1-2H3
InChIKeyQTZIVKHCJJXSPE-UHFFFAOYSA-N
XLogP7.66
TPSA47.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.85
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine with MolForge

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Related Compounds

N-methyl-2-(5-methyl-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-3-yl)ethanamine
CID 123821411
2-(2-aminoethyl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 117282549
2-(4-methoxy-2,3-dihydro-1H-inden-5-yl)ethanamine
CID 117282550
2-(6-fluoro-1-propylindol-3-yl)ethanamine
CID 54594691
2-(1-propyl-6-pyridin-4-ylindol-3-yl)ethanamine
CID 166911834
3-[3-(2-aminoethyl)-5-ethylindol-1-yl]propan-1-amine
CID 83948758
3-(4,7-dimethyl-3-propylindol-1-yl)propan-1-amine
CID 83948548
2-(3-aminopropyl)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 117294086
4-phenyl-3-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 178126130
(2S)-1-(5-methyl-1-propylindol-3-yl)propan-2-amine
CID 41063911
1,4-dipropyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 139941681
3,4-dimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 91587374

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine?
The IUPAC name of 4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine (CID 123332588) is 4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine.
What is the SMILES notation for 4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine?
The canonical SMILES for 4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine is CCCn1cc(CC(CCn2cc(CCN)c3c4c(ccc32)CCCCCC4)NC)c2c3c(ccc21)CCCCC3.
What is the InChIKey of 4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine?
The InChIKey is QTZIVKHCJJXSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4/c1-3-22-40-26-30(37-33-14-10-6-8-12-28(33)16-18-35(37)40)24-31(39-2)20-23-41-25-29(19-21-38)36-32-13-9-5-4-7-11-27(32)15-17-34(36)41/h15-18,25-26,31,39H,3-14,19-24,38H2,1-2H3.
What are the key properties of 4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine?
4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine has a molecular weight of 552.85 g/mol, XLogP of 7.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)-5-azatricyclo[7.6.0.02,6]pentadeca-1(9),2(6),3,7-tetraen-5-yl]-N-methyl-1-(3-propyl-7,8,9,10-tetrahydro-6H-cyclohepta[e]indol-1-yl)butan-2-amine is sourced from PubChem (CID 123332588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).