4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine

C32H46ClN3O3 — CID 134145166

IUPAC4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine
SMILESCOc1cc(CNCCCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN2Cc2ccc(Cl)cc2)[C@@H]34)cc(OC)c1OC
InChIInChI=1S/C32H46ClN3O3/c1-37-29-18-24(19-30(38-2)32(29)39-3)20-34-15-5-4-10-28-27-9-7-17-35-16-6-8-25(31(27)35)22-36(28)21-23-11-13-26(33)14-12-23/h11-14,18-19,25,27-28,31,34H,4-10,15-17,20-22H2,1-3H3/t25-,27-,28-,31+/m1/s1
InChIKeyIISUBEFAWQAYHQ-JBGDWIKQSA-N
MW556.19 g/mol
LogP6.00
Rot. Bonds12

About 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine

4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine (PubChem CID 134145166) has the molecular formula C32H46ClN3O3 and a molecular weight of 556.19 g/mol. Its IUPAC name is 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine
PubChem CID134145166
Molecular FormulaC32H46ClN3O3
Molecular Weight556.19 g/mol
Exact Mass555.32
IUPAC Name4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine
SMILESCOc1cc(CNCCCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN2Cc2ccc(Cl)cc2)[C@@H]34)cc(OC)c1OC
InChIInChI=1S/C32H46ClN3O3/c1-37-29-18-24(19-30(38-2)32(29)39-3)20-34-15-5-4-10-28-27-9-7-17-35-16-6-8-25(31(27)35)22-36(28)21-23-11-13-26(33)14-12-23/h11-14,18-19,25,27-28,31,34H,4-10,15-17,20-22H2,1-3H3/t25-,27-,28-,31+/m1/s1
InChIKeyIISUBEFAWQAYHQ-JBGDWIKQSA-N
XLogP6.00
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.19
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine with MolForge

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Related Compounds

methyl 4-[(5R,6R,9R,13S)-7-[(3,4,5-trimethoxyphenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoate
CID 118716667
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butan-1-ol
CID 90676707
3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 115639480
7-[4-[(5R,6R,9R,13S)-7-[[1-[(3-chloro-4-fluorophenyl)methyl]indol-4-yl]methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoylamino]-N-hydroxyheptanamide
CID 169494303
4-[(5R,6R,9R,13S)-7-[(3-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
CID 90676694
2-cyclopentyl-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 60733457
N'-[(3,4,5-trimethoxyphenyl)methyl]propane-1,3-diamine
CID 60889130
(1R,8aR)-1-cyclohexyl-2-[(3,4-dimethoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124756500
4-[(5R,6S,9R,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[4-[bis(2-chloroethyl)amino]phenyl]butanamide
CID 122190991
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208572
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34132427
(3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 93239109

Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine (CID 134145166) is 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine is COc1cc(CNCCCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN2Cc2ccc(Cl)cc2)[C@@H]34)cc(OC)c1OC.
What is the InChIKey of 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine?
The InChIKey is IISUBEFAWQAYHQ-JBGDWIKQSA-N. The full InChI is InChI=1S/C32H46ClN3O3/c1-37-29-18-24(19-30(38-2)32(29)39-3)20-34-15-5-4-10-28-27-9-7-17-35-16-6-8-25(31(27)35)22-36(28)21-23-11-13-26(33)14-12-23/h11-14,18-19,25,27-28,31,34H,4-10,15-17,20-22H2,1-3H3/t25-,27-,28-,31+/m1/s1.
What are the key properties of 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine?
4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine has a molecular weight of 556.19 g/mol, XLogP of 6.00, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9R,13S)-7-[(4-chlorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 134145166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).