1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one

C40H58N2O5 — CID 162828412

IUPAC1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one
SMILESC=C(C=CC=C(CO)C1C2CCCC3(O)CCC(=C(C)C(=O)Cc4cccc(C(N)N)c4)C(CCCO)C3(C2)C1O)CCC=C(C)C
InChIInChI=1S/C40H58N2O5/c1-26(2)10-5-11-27(3)12-6-15-32(25-44)36-31-16-8-19-39(47)20-18-33(34(17-9-21-43)40(39,24-31)37(36)46)28(4)35(45)23-29-13-7-14-30(22-29)38(41)42/h6-7,10,12-15,22,31,34,36-38,43-44,46-47H,3,5,8-9,11,16-21,23-25,41-42H2,1-2,4H3
InChIKeyIWKOAQXJYSFZNL-UHFFFAOYSA-N
MW646.91 g/mol
LogP5.89
Rot. Bonds14

About 1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one

1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one (PubChem CID 162828412) has the molecular formula C40H58N2O5 and a molecular weight of 646.91 g/mol. Its IUPAC name is 1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one.

Molecular Properties

Compound Name1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one
PubChem CID162828412
Molecular FormulaC40H58N2O5
Molecular Weight646.91 g/mol
Exact Mass646.43
IUPAC Name1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one
SMILESC=C(C=CC=C(CO)C1C2CCCC3(O)CCC(=C(C)C(=O)Cc4cccc(C(N)N)c4)C(CCCO)C3(C2)C1O)CCC=C(C)C
InChIInChI=1S/C40H58N2O5/c1-26(2)10-5-11-27(3)12-6-15-32(25-44)36-31-16-8-19-39(47)20-18-33(34(17-9-21-43)40(39,24-31)37(36)46)28(4)35(45)23-29-13-7-14-30(22-29)38(41)42/h6-7,10,12-15,22,31,34,36-38,43-44,46-47H,3,5,8-9,11,16-21,23-25,41-42H2,1-2,4H3
InChIKeyIWKOAQXJYSFZNL-UHFFFAOYSA-N
XLogP5.89
TPSA150.03 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 55.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one?
The IUPAC name of 1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one (CID 162828412) is 1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one.
What is the SMILES notation for 1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one?
The canonical SMILES for 1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one is C=C(C=CC=C(CO)C1C2CCCC3(O)CCC(=C(C)C(=O)Cc4cccc(C(N)N)c4)C(CCCO)C3(C2)C1O)CCC=C(C)C.
What is the InChIKey of 1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one?
The InChIKey is IWKOAQXJYSFZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N2O5/c1-26(2)10-5-11-27(3)12-6-15-32(25-44)36-31-16-8-19-39(47)20-18-33(34(17-9-21-43)40(39,24-31)37(36)46)28(4)35(45)23-29-13-7-14-30(22-29)38(41)42/h6-7,10,12-15,22,31,34,36-38,43-44,46-47H,3,5,8-9,11,16-21,23-25,41-42H2,1-2,4H3.
What are the key properties of 1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one?
1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one has a molecular weight of 646.91 g/mol, XLogP of 5.89, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diaminomethyl)phenyl]-3-[6,12-dihydroxy-11-(1-hydroxy-10-methyl-6-methylideneundeca-2,4,9-trien-2-yl)-2-(3-hydroxypropyl)-3-tricyclo[8.2.1.01,6]tridecanylidene]butan-2-one is sourced from PubChem (CID 162828412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).