(8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid

C23H27N3O4 — CID 118889095

IUPAC(8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid
SMILESCCCNCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1[C@@H](C)CC3
InChIInChI=1S/C23H27N3O4/c1-4-9-24-11-13-10-16-14-6-5-12(2)18-20(15(14)7-8-17(16)26(13)3)25-22(28)19(21(18)27)23(29)30/h7-8,10,12,24H,4-6,9,11H2,1-3H3,(H,29,30)(H2,25,27,28)/t12-/m0/s1
InChIKeyQDEGJLQPIPYEFY-LBPRGKRZSA-N
MW409.49 g/mol
LogP3.49
Rot. Bonds5

About (8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid

(8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid (PubChem CID 118889095) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name(8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid
PubChem CID118889095
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid
SMILESCCCNCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1[C@@H](C)CC3
InChIInChI=1S/C23H27N3O4/c1-4-9-24-11-13-10-16-14-6-5-12(2)18-20(15(14)7-8-17(16)26(13)3)25-22(28)19(21(18)27)23(29)30/h7-8,10,12,24H,4-6,9,11H2,1-3H3,(H,29,30)(H2,25,27,28)/t12-/m0/s1
InChIKeyQDEGJLQPIPYEFY-LBPRGKRZSA-N
XLogP3.49
TPSA107.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid with MolForge

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Related Compounds

6-hydroxy-15-methyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,9,12(16),13,17-heptaene-5-carboxylic acid
CID 118867402
6-hydroxy-16-methyl-15-[[(1-methylcyclopropyl)amino]methyl]-4-oxo-3,16-diazatetracyclo[10.7.0.02,7.013,17]nonadeca-1(12),2(7),5,13(17),14,18-hexaene-5-carboxylic acid;hydrochloride
CID 118867467
14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,9,12(16),13,17-heptaene-5-carboxylic acid
CID 118867377
[15-(ethylaminomethyl)-6-hydroxy-8,14-dimethyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaen-5-yl] hydrogen carbonate
CID 126686008
14-[(dimethylamino)methyl]-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid
CID 91933850
[14-(ethylaminomethyl)-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaen-5-yl] hydrogen carbonate;hydrochloride
CID 126686200
15-(butylaminomethyl)-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
CID 71284911
15-(ethylaminomethyl)-6-hydroxy-14-methyl-4-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;hydrochloride
CID 71285380
15-[(heptylamino)methyl]-6-hydroxy-14-methyl-4-oxo-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;hydrochloride
CID 71285297
6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride
CID 89423081
5-ethyl-4-hydroxy-6-[1-methyl-2-[(octylamino)methyl]indol-5-yl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 71284753
14-[(tert-butylamino)methyl]-6-hydroxy-15-methyl-4-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,9,12(16),13,17-heptaene-5-carboxylic acid
CID 118867385

Frequently Asked Questions

What is the IUPAC name of (8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid?
The IUPAC name of (8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid (CID 118889095) is (8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid.
What is the SMILES notation for (8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid?
The canonical SMILES for (8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid is CCCNCc1cc2c3c(ccc2n1C)-c1[nH]c(=O)c(C(=O)O)c(O)c1[C@@H](C)CC3.
What is the InChIKey of (8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid?
The InChIKey is QDEGJLQPIPYEFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-4-9-24-11-13-10-16-14-6-5-12(2)18-20(15(14)7-8-17(16)26(13)3)25-22(28)19(21(18)27)23(29)30/h7-8,10,12,24H,4-6,9,11H2,1-3H3,(H,29,30)(H2,25,27,28)/t12-/m0/s1.
What are the key properties of (8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid?
(8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-hydroxy-8,15-dimethyl-4-oxo-14-(propylaminomethyl)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),13,17-hexaene-5-carboxylic acid is sourced from PubChem (CID 118889095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).