(10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid

C24H28N2O5 — CID 144978494

IUPAC(10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
SMILESCCn1c2c(cc(C(=O)O)c1=O)C[C@@]1(O)[C@H]3Cc4ccc(OC)cc4C1(CCN3C)C2
InChIInChI=1S/C24H28N2O5/c1-4-26-19-13-23-7-8-25(2)20(10-14-5-6-16(31-3)11-18(14)23)24(23,30)12-15(19)9-17(21(26)27)22(28)29/h5-6,9,11,20,30H,4,7-8,10,12-13H2,1-3H3,(H,28,29)/t20-,23?,24-/m1/s1
InChIKeyCEYMJUKNDDTAGA-WGNZSGQMSA-N
MW424.50 g/mol
LogP1.60
Rot. Bonds3

About (10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid

(10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid (PubChem CID 144978494) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid.

Molecular Properties

Compound Name(10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
PubChem CID144978494
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid
SMILESCCn1c2c(cc(C(=O)O)c1=O)C[C@@]1(O)[C@H]3Cc4ccc(OC)cc4C1(CCN3C)C2
InChIInChI=1S/C24H28N2O5/c1-4-26-19-13-23-7-8-25(2)20(10-14-5-6-16(31-3)11-18(14)23)24(23,30)12-15(19)9-17(21(26)27)22(28)29/h5-6,9,11,20,30H,4,7-8,10,12-13H2,1-3H3,(H,28,29)/t20-,23?,24-/m1/s1
InChIKeyCEYMJUKNDDTAGA-WGNZSGQMSA-N
XLogP1.60
TPSA92.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid with MolForge

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Related Compounds

(1R,10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 134450516
1-ethyl-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6,7-dimethyl-2-oxo-6,8,9,10-tetrahydro-5H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 144978545
(1R,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-ol
CID 24939833
(1R,10S,11R)-6-acetyl-10,16-dihydroxy-4,21-dimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90262253
(1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 118243855
(12-imino-4-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-10-yl) acetate
CID 123510307
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
(1'R,6S,10'S)-17'-ethyl-10'-hydroxy-4'-methoxyspiro[1,3-diazinane-6,13'-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene]-2,4-dione
CID 163580176
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
4-methoxy-10,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-ol
CID 90123000
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
[17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] acetate
CID 123593405

Frequently Asked Questions

What is the IUPAC name of (10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid?
The IUPAC name of (10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid (CID 144978494) is (10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid.
What is the SMILES notation for (10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid?
The canonical SMILES for (10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid is CCn1c2c(cc(C(=O)O)c1=O)C[C@@]1(O)[C@H]3Cc4ccc(OC)cc4C1(CCN3C)C2.
What is the InChIKey of (10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid?
The InChIKey is CEYMJUKNDDTAGA-WGNZSGQMSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-4-26-19-13-23-7-8-25(2)20(10-14-5-6-16(31-3)11-18(14)23)24(23,30)12-15(19)9-17(21(26)27)22(28)29/h5-6,9,11,20,30H,4,7-8,10,12-13H2,1-3H3,(H,28,29)/t20-,23?,24-/m1/s1.
What are the key properties of (10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid?
(10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,11R)-4-ethyl-10-hydroxy-16-methoxy-21-methyl-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaene-6-carboxylic acid is sourced from PubChem (CID 144978494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).