N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide

C29H33N3O4 — CID 123858950

IUPACN-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)C4CC5CC56C4C4(O)C(O)C46)c3)CC2)c1
InChIInChI=1S/C29H33N3O4/c30-15-16-3-1-4-18(11-16)17-7-9-32(10-8-17)27(35)19-5-2-6-21(12-19)31-26(34)22-13-20-14-28(20)23(22)29(36)24(28)25(29)33/h1-6,11-12,17,20,22-25,33,36H,7-10,13-15,30H2,(H,31,34)
InChIKeyUXKCIHOLUWOLLI-UHFFFAOYSA-N
MW487.60 g/mol
LogP2.48
Rot. Bonds5

About N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide

N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide (PubChem CID 123858950) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide
PubChem CID123858950
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC NameN-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide
SMILESNCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)C4CC5CC56C4C4(O)C(O)C46)c3)CC2)c1
InChIInChI=1S/C29H33N3O4/c30-15-16-3-1-4-18(11-16)17-7-9-32(10-8-17)27(35)19-5-2-6-21(12-19)31-26(34)22-13-20-14-28(20)23(22)29(36)24(28)25(29)33/h1-6,11-12,17,20,22-25,33,36H,7-10,13-15,30H2,(H,31,34)
InChIKeyUXKCIHOLUWOLLI-UHFFFAOYSA-N
XLogP2.48
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide
CID 67115205
1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
CID 67115231
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-(pyridin-2-ylmethylamino)phenyl]methanone
CID 22266022
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]anilino]-1-[1-(hydroxymethoxy)cyclobutyl]ethanone
CID 123649664
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
4-[3-(aminomethyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 141045958
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[[(2S,5S,6R)-5,6-dihydroxy-2-methyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]methanone
CID 71037642
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[7-[hydroxy(dimethyl)silyl]naphthalen-2-yl]methanone
CID 90213570

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide?
The IUPAC name of N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide (CID 123858950) is N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide.
What is the SMILES notation for N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide?
The canonical SMILES for N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide is NCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)C4CC5CC56C4C4(O)C(O)C46)c3)CC2)c1.
What is the InChIKey of N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide?
The InChIKey is UXKCIHOLUWOLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c30-15-16-3-1-4-18(11-16)17-7-9-32(10-8-17)27(35)19-5-2-6-21(12-19)31-26(34)22-13-20-14-28(20)23(22)29(36)24(28)25(29)33/h1-6,11-12,17,20,22-25,33,36H,7-10,13-15,30H2,(H,31,34).
What are the key properties of N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide?
N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-7,8-dihydroxytetracyclo[4.3.0.01,3.07,9]nonane-5-carboxamide is sourced from PubChem (CID 123858950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).