(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

C31H40N4O5 — CID 131950396

IUPAC(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
SMILESCc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CCC3CCN(C)CC3)C[C@@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C31H40N4O5/c1-21-7-9-24-16-27(21)40-25-6-4-5-23(15-25)20-39-28-18-35(17-26(28)32-29(36)19-34(3)31(24)38)30(37)10-8-22-11-13-33(2)14-12-22/h4-7,9,15-16,22,26,28H,8,10-14,17-20H2,1-3H3,(H,32,36)/t26-,28-/m0/s1
InChIKeyIXKCXQYTGARQRL-XCZPVHLTSA-N
MW548.68 g/mol
LogP3.21
Rot. Bonds3

About (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

(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 (PubChem CID 131950396) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131950396
Molecular FormulaC31H40N4O5
Molecular Weight548.68 g/mol
Exact Mass548.30
IUPAC Name(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
SMILESCc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CCC3CCN(C)CC3)C[C@@H]1NC(=O)CN(C)C2=O
InChIInChI=1S/C31H40N4O5/c1-21-7-9-24-16-27(21)40-25-6-4-5-23(15-25)20-39-28-18-35(17-26(28)32-29(36)19-34(3)31(24)38)30(37)10-8-22-11-13-33(2)14-12-22/h4-7,9,15-16,22,26,28H,8,10-14,17-20H2,1-3H3,(H,32,36)/t26-,28-/m0/s1
InChIKeyIXKCXQYTGARQRL-XCZPVHLTSA-N
XLogP3.21
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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-[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
(10S,14S)-18,23-dimethyl-12-[3-(3-oxo-1,2-oxazol-5-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 131916631
(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-[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-[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
(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)-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
(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
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
2-[(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]-N-(1-methylpyrazol-3-yl)acetamide
CID 131939764
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2cc1Oc1cccc(c1)CO[C@H]1CN(C(=O)CCC3CCN(C)CC3)C[C@@H]1NC(=O)CN(C)C2=O.
What is the InChIKey of (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?
The InChIKey is IXKCXQYTGARQRL-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-21-7-9-24-16-27(21)40-25-6-4-5-23(15-25)20-39-28-18-35(17-26(28)32-29(36)19-34(3)31(24)38)30(37)10-8-22-11-13-33(2)14-12-22/h4-7,9,15-16,22,26,28H,8,10-14,17-20H2,1-3H3,(H,32,36)/t26-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 548.68 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131950396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).