12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid

C26H34N2O5 — CID 123750997

IUPAC12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
SMILESCCC(C)/C(=C\C(C)=O)C12Cc3[nH]c(=O)c(C(=O)O)cc3CC1(O)C1C(CN1CC1CC1)C2
InChIInChI=1S/C26H34N2O5/c1-4-14(2)20(7-15(3)29)25-9-18-13-28(12-16-5-6-16)22(18)26(25,33)10-17-8-19(24(31)32)23(30)27-21(17)11-25/h7-8,14,16,18,22,33H,4-6,9-13H2,1-3H3,(H,27,30)(H,31,32)/b20-7+
InChIKeyNJNXNSNWGATQRF-IFRROFPPSA-N
MW454.57 g/mol
LogP2.56
Rot. Bonds7

About 12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid

12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid (PubChem CID 123750997) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid.

Molecular Properties

Compound Name12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
PubChem CID123750997
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
SMILESCCC(C)/C(=C\C(C)=O)C12Cc3[nH]c(=O)c(C(=O)O)cc3CC1(O)C1C(CN1CC1CC1)C2
InChIInChI=1S/C26H34N2O5/c1-4-14(2)20(7-15(3)29)25-9-18-13-28(12-16-5-6-16)22(18)26(25,33)10-17-8-19(24(31)32)23(30)27-21(17)11-25/h7-8,14,16,18,22,33H,4-6,9-13H2,1-3H3,(H,27,30)(H,31,32)/b20-7+
InChIKeyNJNXNSNWGATQRF-IFRROFPPSA-N
XLogP2.56
TPSA110.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid with MolForge

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Related Compounds

(1R,10S,11R)-6-benzoyl-12-(cyclopropylmethyl)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231395
(2S)-1-[(1R,11R)-12-(cyclopropylmethyl)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carbonyl]pyrrolidine-2-carboxamide
CID 163415998
(1R,10S,11R)-10-hydroxy-1-(5-methoxy-2-methylphenyl)-12-methyl-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 90231387
(1S,10R,11S)-12-(cyclopropylmethyl)-1-(5-methoxy-2-methylphenyl)-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid
CID 126489720
N-carbamoyl-1-(cyclopropylmethyl)-7a-hydroxy-N-[(4-hydroxyphenyl)methyl]-3a-[(E)-2-methyl-5-oxohex-3-en-3-yl]-2,2a,3,4,5,6,7,7b-octahydroindeno[1,2-b]azete-5-carboxamide
CID 123635949
(10S,11R)-6-benzoyl-21-(cyclopropylmethyl)-10,16-dihydroxy-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 90255496
N-(1-amino-4-methyl-1-oxopentan-2-yl)-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide
CID 123866578
7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-N-(1-phenylpropan-2-yl)-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinoline-3-carboxamide;formamide
CID 144643714
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 123217052
(11R)-12-(cyclopropylmethyl)-10,18-dihydroxy-5-oxo-4-azahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxylic acid
CID 144643702
3-benzoyl-7-(cyclopropylmethyl)-5a-hydroxy-9a-(5-methoxy-2-methylphenyl)-6-methyl-1,5,6,8,9,10-hexahydropyrido[3,4-g]quinolin-2-one
CID 144643582
(1R,10S,11R)-10-hydroxy-1-(5-hydroxy-2-methylphenyl)-12-methyl-6-(pyrrolidine-1-carbonyl)-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-dien-5-one
CID 90231109

Frequently Asked Questions

What is the IUPAC name of 12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The IUPAC name of 12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid (CID 123750997) is 12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid.
What is the SMILES notation for 12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The canonical SMILES for 12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid is CCC(C)/C(=C\C(C)=O)C12Cc3[nH]c(=O)c(C(=O)O)cc3CC1(O)C1C(CN1CC1CC1)C2.
What is the InChIKey of 12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
The InChIKey is NJNXNSNWGATQRF-IFRROFPPSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-4-14(2)20(7-15(3)29)25-9-18-13-28(12-16-5-6-16)22(18)26(25,33)10-17-8-19(24(31)32)23(30)27-21(17)11-25/h7-8,14,16,18,22,33H,4-6,9-13H2,1-3H3,(H,27,30)(H,31,32)/b20-7+.
What are the key properties of 12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid?
12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid has a molecular weight of 454.57 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(cyclopropylmethyl)-10-hydroxy-1-[(E)-5-methyl-2-oxohept-3-en-4-yl]-5-oxo-4,12-diazatetracyclo[8.5.0.03,8.011,14]pentadeca-3(8),6-diene-6-carboxylic acid is sourced from PubChem (CID 123750997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).