(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione

C33H44N4O7 — CID 131924320

IUPAC(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
SMILESCOCCN1CC(=O)N[C@H]2CN(C(=O)C3CCN(C)CC3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C33H44N4O7/c1-35-13-11-25(12-14-35)33(40)37-19-27-30(20-37)43-22-24-5-4-6-26(17-24)44-29-18-23(7-9-28(29)42-3)8-10-32(39)36(15-16-41-2)21-31(38)34-27/h4-7,9,17-18,25,27,30H,8,10-16,19-22H2,1-3H3,(H,34,38)/t27-,30-/m0/s1
InChIKeyOQWPVVJTQQHKAI-FIBWVYCGSA-N
MW608.74 g/mol
LogP2.46
Rot. Bonds5

About (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione

(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione (PubChem CID 131924320) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione.

Molecular Properties

Compound Name(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
PubChem CID131924320
Molecular FormulaC33H44N4O7
Molecular Weight608.74 g/mol
Exact Mass608.32
IUPAC Name(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
SMILESCOCCN1CC(=O)N[C@H]2CN(C(=O)C3CCN(C)CC3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O
InChIInChI=1S/C33H44N4O7/c1-35-13-11-25(12-14-35)33(40)37-19-27-30(20-37)43-22-24-5-4-6-26(17-24)44-29-18-23(7-9-28(29)42-3)8-10-32(39)36(15-16-41-2)21-31(38)34-27/h4-7,9,17-18,25,27,30H,8,10-16,19-22H2,1-3H3,(H,34,38)/t27-,30-/m0/s1
InChIKeyOQWPVVJTQQHKAI-FIBWVYCGSA-N
XLogP2.46
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione with MolForge

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Related Compounds

(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(2-methylsulfanylbenzoyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131929503
(10S,14S)-12-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-25-methoxy-18-(2-methoxyethyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131893280
(10S,15S)-19-ethyl-26-methoxy-12-(1H-pyrrole-3-carbonyl)-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165421955
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione
CID 131932747
(10R,15S)-13-(cyclobutanecarbonyl)-24-methoxy-19-(3-methoxypropyl)-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-17-one
CID 131903539
(10R,15S)-13-(2-cyclobutylacetyl)-25-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131910472
(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyrimidine-5-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131950255
(10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(oxane-4-carbonyl)-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-17-one
CID 131911368
(10S,15S)-19-ethyl-12-(2-hydroxyethyl)-26-methoxy-2,9-dioxa-12,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 165424311
2-[(10R,15S)-25-methoxy-19-(3-methoxypropyl)-17,20-dioxo-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-13-carbonyl]benzonitrile
CID 131947024
(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(1-methyl-6-oxopyridazine-3-carbonyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131899882
(10R,15S)-13-(1,3-dimethylpyrazole-4-carbonyl)-25-methoxy-19-(3-methoxypropyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.2.2.13,7.010,15]octacosa-1(25),3,5,7(28),23,26-hexaene-17,20-dione
CID 131898670

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?
The IUPAC name of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione (CID 131924320) is (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione.
What is the SMILES notation for (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?
The canonical SMILES for (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione is COCCN1CC(=O)N[C@H]2CN(C(=O)C3CCN(C)CC3)C[C@@H]2OCc2cccc(c2)Oc2cc(ccc2OC)CCC1=O.
What is the InChIKey of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?
The InChIKey is OQWPVVJTQQHKAI-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-35-13-11-25(12-14-35)33(40)37-19-27-30(20-37)43-22-24-5-4-6-26(17-24)44-29-18-23(7-9-28(29)42-3)8-10-32(39)36(15-16-41-2)21-31(38)34-27/h4-7,9,17-18,25,27,30H,8,10-16,19-22H2,1-3H3,(H,34,38)/t27-,30-/m0/s1.
What are the key properties of (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione?
(10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione has a molecular weight of 608.74 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-25-methoxy-18-(2-methoxyethyl)-12-(1-methylpiperidine-4-carbonyl)-2,9-dioxa-12,15,18-triazatetracyclo[20.3.1.13,7.010,14]heptacosa-1(25),3,5,7(27),22(26),23-hexaene-16,19-dione is sourced from PubChem (CID 131924320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).