(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde

C31H41N3O7 — CID 89084587

IUPAC(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde
SMILESCOc1cc2[nH]c(=O)cc3c2cc1CCCC(C)(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C=O)O3
InChIInChI=1S/C31H41N3O7/c1-31(2)11-7-10-20-12-23-24(14-25(20)39-3)32-27(36)15-26(23)41-22-13-21(17-35)34(16-22)29(37)28(33-30(38)40-18-31)19-8-5-4-6-9-19/h12,14-15,17,19,21-22,28H,4-11,13,16,18H2,1-3H3,(H,32,36)(H,33,38)/t21-,22+,28-/m0/s1
InChIKeyYQQTVQXEWQHSTJ-TYPXCFOJSA-N
MW567.68 g/mol
LogP4.12
Rot. Bonds3

About (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde

(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde (PubChem CID 89084587) has the molecular formula C31H41N3O7 and a molecular weight of 567.68 g/mol. Its IUPAC name is (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde.

Molecular Properties

Compound Name(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde
PubChem CID89084587
Molecular FormulaC31H41N3O7
Molecular Weight567.68 g/mol
Exact Mass567.29
IUPAC Name(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde
SMILESCOc1cc2[nH]c(=O)cc3c2cc1CCCC(C)(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C=O)O3
InChIInChI=1S/C31H41N3O7/c1-31(2)11-7-10-20-12-23-24(14-25(20)39-3)32-27(36)15-26(23)41-22-13-21(17-35)34(16-22)29(37)28(33-30(38)40-18-31)19-8-5-4-6-9-19/h12,14-15,17,19,21-22,28H,4-11,13,16,18H2,1-3H3,(H,32,36)(H,33,38)/t21-,22+,28-/m0/s1
InChIKeyYQQTVQXEWQHSTJ-TYPXCFOJSA-N
XLogP4.12
TPSA127.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde with MolForge

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Related Compounds

(3R,5S,8S)-8-cyclohexyl-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide
CID 71461431
methyl 1-[(2S)-2-cyclohexyl-2-[[5-[7-methoxy-4-oxo-2-(trifluoromethylsulfanyloxy)-1H-quinolin-6-yl]-2,2-dimethylpentoxy]carbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 143661552
1-[(2S)-1-amino-3-(7-methoxy-6-methyl-2-oxo-1H-quinolin-3-yl)-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 178440083
2-(Carbobenzyloxy-D-alanyl)aminomethyl-5-methyl-2,3,6,7-tetrahydrofuro-[2,3-f]quinoline-7-one
CID 22867053
2-(Carbobenzyloxy-L-alanyl)aminomethyl-5-methyl-2,3,6,7-tetrahydrofuro-[2,3-f]quinoline-7-one
CID 22867054
2-(Carbobenzyloxy-L-prolyl)aminomethyl-5-methyl-2,3,6,7-tetrahydrofuro-[2,3-f]quinoline-7-one
CID 22867055
Methyl (4R)-1-[(2S)-2-cyclohexyl-2-({[(2,2-dimethylpent-4-en-1-yl)oxy]carbonyl}amino)acetyl]-4-[(7-methoxy-2-oxo-6-vinyl-1,2-dihydroquinolin-4-yl)oxy]-L-prolinate
CID 59279821
(3R,5S,8S)-8-cyclohexyl-N-[(2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxamide
CID 59279831
Methyl (2s,4r)-4-[(7-methoxy-2-oxo-6-vinyl-1,2-dihydroquinolin-4-yl)oxy]pyrrolidine-2-carboxylate
CID 59279894
1-tert-butyl 2-methyl (2S,4R)-4-[(7-methoxy-2-oxo-6-vinyl-1,2-dihydroquinolin-4-yl)oxy]pyrrolidine-1,2-dicarboxylate
CID 59279908
methyl (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylate
CID 59279926
(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carboxylic acid
CID 59279931

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde?
The IUPAC name of (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde (CID 89084587) is (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde.
What is the SMILES notation for (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde?
The canonical SMILES for (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde is COc1cc2[nH]c(=O)cc3c2cc1CCCC(C)(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@H]1C=O)O3.
What is the InChIKey of (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde?
The InChIKey is YQQTVQXEWQHSTJ-TYPXCFOJSA-N. The full InChI is InChI=1S/C31H41N3O7/c1-31(2)11-7-10-20-12-23-24(14-25(20)39-3)32-27(36)15-26(23)41-22-13-21(17-35)34(16-22)29(37)28(33-30(38)40-18-31)19-8-5-4-6-9-19/h12,14-15,17,19,21-22,28H,4-11,13,16,18H2,1-3H3,(H,32,36)(H,33,38)/t21-,22+,28-/m0/s1.
What are the key properties of (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde?
(3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde has a molecular weight of 567.68 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7,10,22-trioxo-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24)-tetraene-5-carbaldehyde is sourced from PubChem (CID 89084587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).