(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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

C34H42N4O6 — CID 131893512

IUPAC(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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
SMILESCOCCCN1CC(=O)N[C@H]2CN(Cc3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O
InChIInChI=1S/C34H42N4O6/c1-41-17-5-15-38-23-33(39)36-29-22-37(21-27-7-4-14-35-20-27)16-13-30(29)43-24-26-6-3-8-28(18-26)44-31-11-9-25(10-12-34(38)40)19-32(31)42-2/h3-4,6-9,11,14,18-20,29-30H,5,10,12-13,15-17,21-24H2,1-2H3,(H,36,39)/t29-,30+/m0/s1
InChIKeyYIUCESHLCYZMEB-XZWHSSHBSA-N
MW602.73 g/mol
LogP3.97
Rot. Bonds7

About (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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

(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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 (PubChem CID 131893512) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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.

Molecular Properties

Compound Name(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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
PubChem CID131893512
Molecular FormulaC34H42N4O6
Molecular Weight602.73 g/mol
Exact Mass602.31
IUPAC Name(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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
SMILESCOCCCN1CC(=O)N[C@H]2CN(Cc3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O
InChIInChI=1S/C34H42N4O6/c1-41-17-5-15-38-23-33(39)36-29-22-37(21-27-7-4-14-35-20-27)16-13-30(29)43-24-26-6-3-8-28(18-26)44-31-11-9-25(10-12-34(38)40)19-32(31)42-2/h3-4,6-9,11,14,18-20,29-30H,5,10,12-13,15-17,21-24H2,1-2H3,(H,36,39)/t29-,30+/m0/s1
InChIKeyYIUCESHLCYZMEB-XZWHSSHBSA-N
XLogP3.97
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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 with MolForge

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Related Compounds

(10R,15S)-24-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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 131892439
(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)-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-(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
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
(10S,14S)-18-cyclopropyl-12-[[3-(2-hydroxyethoxy)phenyl]methyl]-24-methoxy-2,9-dioxa-12,15,18-triazatetracyclo[20.2.2.13,7.010,14]heptacosa-1(24),3,5,7(27),22,25-hexaene-16,19-dione
CID 131905720
(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
(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-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
(10S,15S)-19-ethyl-26-methoxy-12-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-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 165420281
(10R,15S)-19-methyl-13-(3-pyridin-3-ylpropanoyl)-2,9-dioxa-13,16,19-triazatetracyclo[21.3.1.13,7.010,15]octacosa-1(26),3,5,7(28),23(27),24-hexaene-17,20-dione
CID 131939821

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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?
The IUPAC name of (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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 131893512) is (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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.
What is the SMILES notation for (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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?
The canonical SMILES for (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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 is COCCCN1CC(=O)N[C@H]2CN(Cc3cccnc3)CC[C@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O.
What is the InChIKey of (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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?
The InChIKey is YIUCESHLCYZMEB-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-41-17-5-15-38-23-33(39)36-29-22-37(21-27-7-4-14-35-20-27)16-13-30(29)43-24-26-6-3-8-28(18-26)44-31-11-9-25(10-12-34(38)40)19-32(31)42-2/h3-4,6-9,11,14,18-20,29-30H,5,10,12-13,15-17,21-24H2,1-2H3,(H,36,39)/t29-,30+/m0/s1.
What are the key properties of (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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?
(10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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 has a molecular weight of 602.73 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-25-methoxy-19-(3-methoxypropyl)-13-(pyridin-3-ylmethyl)-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 is sourced from PubChem (CID 131893512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).