(10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

C32H40N4O7 — CID 131950771

IUPAC(10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
SMILESCCOCC(=O)N1CCC(C(=O)N2C[C@@H]3NC(=O)CN(C)C(=O)c4ccc(C)c(c4)Oc4cccc(c4)CO[C@H]3C2)CC1
InChIInChI=1S/C32H40N4O7/c1-4-41-20-30(38)35-12-10-23(11-13-35)32(40)36-16-26-28(17-36)42-19-22-6-5-7-25(14-22)43-27-15-24(9-8-21(27)2)31(39)34(3)18-29(37)33-26/h5-9,14-15,23,26,28H,4,10-13,16-20H2,1-3H3,(H,33,37)/t26-,28-/m0/s1
InChIKeyTYGLKIMIPZXVIE-XCZPVHLTSA-N
MW592.69 g/mol
LogP2.36
Rot. Bonds4

About (10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

(10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (PubChem CID 131950771) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is (10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.

Molecular Properties

Compound Name(10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
PubChem CID131950771
Molecular FormulaC32H40N4O7
Molecular Weight592.69 g/mol
Exact Mass592.29
IUPAC Name(10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
SMILESCCOCC(=O)N1CCC(C(=O)N2C[C@@H]3NC(=O)CN(C)C(=O)c4ccc(C)c(c4)Oc4cccc(c4)CO[C@H]3C2)CC1
InChIInChI=1S/C32H40N4O7/c1-4-41-20-30(38)35-12-10-23(11-13-35)32(40)36-16-26-28(17-36)42-19-22-6-5-7-25(14-22)43-27-15-24(9-8-21(27)2)31(39)34(3)18-29(37)33-26/h5-9,14-15,23,26,28H,4,10-13,16-20H2,1-3H3,(H,33,37)/t26-,28-/m0/s1
InChIKeyTYGLKIMIPZXVIE-XCZPVHLTSA-N
XLogP2.36
TPSA117.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione with MolForge

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Related Compounds

(10R,15S)-13-(3-methoxypropanoyl)-19,24-dimethyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131932847
(10S,14S)-12-(2-cyclopentylacetyl)-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131918151
(10S,14S)-18,23-dimethyl-12-[3-(1-methylpiperidin-4-yl)propanoyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131950396
(10S,14S)-18,23-dimethyl-12-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131924120
(10R,15S)-13-[3-(2-methoxyphenyl)propanoyl]-19,24-dimethyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131947543
(10S,14S)-18,23-dimethyl-12-(1-methyl-4-phenylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131904712
(10S,14S)-12-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131907169
(10S,14S)-12-[3-(2-ethylimidazol-1-yl)propanoyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131920414
(10S,14S)-12-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131890356
4-[[(10R,15S)-19,24-dimethyl-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaen-13-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 131891327
(10R,15S)-13-(5-cyclohexyl-1H-pyrazole-4-carbonyl)-19,24-dimethyl-2,9-dioxa-13,16,19-triazatetracyclo[19.3.1.13,7.010,15]hexacosa-1(24),3,5,7(26),21(25),22-hexaene-17,20-dione
CID 131919002
(10S,14S)-18,23-dimethyl-12-(1-methyl-2-oxo-6-propan-2-ylpyridine-3-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
CID 131899489

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The IUPAC name of (10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (CID 131950771) is (10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.
What is the SMILES notation for (10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The canonical SMILES for (10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is CCOCC(=O)N1CCC(C(=O)N2C[C@@H]3NC(=O)CN(C)C(=O)c4ccc(C)c(c4)Oc4cccc(c4)CO[C@H]3C2)CC1.
What is the InChIKey of (10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The InChIKey is TYGLKIMIPZXVIE-XCZPVHLTSA-N. The full InChI is InChI=1S/C32H40N4O7/c1-4-41-20-30(38)35-12-10-23(11-13-35)32(40)36-16-26-28(17-36)42-19-22-6-5-7-25(14-22)43-27-15-24(9-8-21(27)2)31(39)34(3)18-29(37)33-26/h5-9,14-15,23,26,28H,4,10-13,16-20H2,1-3H3,(H,33,37)/t26-,28-/m0/s1.
What are the key properties of (10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
(10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione has a molecular weight of 592.69 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-12-[1-(2-ethoxyacetyl)piperidine-4-carbonyl]-18,23-dimethyl-2,9-dioxa-12,15,18-triazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is sourced from PubChem (CID 131950771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).