(10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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

C35H42N4O7 — CID 164634777

IUPAC(10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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
SMILESCOCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cccc(C)n3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O
InChIInChI=1S/C35H42N4O7/c1-24-7-4-10-28(36-24)35(42)39-17-15-30-29(21-39)37-33(40)22-38(16-6-18-43-2)34(41)14-12-25-11-13-31(32(20-25)44-3)46-27-9-5-8-26(19-27)23-45-30/h4-5,7-11,13,19-20,29-30H,6,12,14-18,21-23H2,1-3H3,(H,37,40)/t29-,30+/m1/s1
InChIKeyCSXPWNOZSHFWOH-IHLOFXLRSA-N
MW630.74 g/mol
LogP3.92
Rot. Bonds6

About (10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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

(10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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 (PubChem CID 164634777) has the molecular formula C35H42N4O7 and a molecular weight of 630.74 g/mol. Its IUPAC name is (10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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.

Molecular Properties

Compound Name(10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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
PubChem CID164634777
Molecular FormulaC35H42N4O7
Molecular Weight630.74 g/mol
Exact Mass630.31
IUPAC Name(10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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
SMILESCOCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cccc(C)n3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O
InChIInChI=1S/C35H42N4O7/c1-24-7-4-10-28(36-24)35(42)39-17-15-30-29(21-39)37-33(40)22-38(16-6-18-43-2)34(41)14-12-25-11-13-31(32(20-25)44-3)46-27-9-5-8-26(19-27)23-45-30/h4-5,7-11,13,19-20,29-30H,6,12,14-18,21-23H2,1-3H3,(H,37,40)/t29-,30+/m1/s1
InChIKeyCSXPWNOZSHFWOH-IHLOFXLRSA-N
XLogP3.92
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.74
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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?
The IUPAC name of (10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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 164634777) is (10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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.
What is the SMILES notation for (10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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?
The canonical SMILES for (10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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 is COCCCN1CC(=O)N[C@@H]2CN(C(=O)c3cccc(C)n3)CC[C@@H]2OCc2cccc(c2)Oc2ccc(cc2OC)CCC1=O.
What is the InChIKey of (10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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?
The InChIKey is CSXPWNOZSHFWOH-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H42N4O7/c1-24-7-4-10-28(36-24)35(42)39-17-15-30-29(21-39)37-33(40)22-38(16-6-18-43-2)34(41)14-12-25-11-13-31(32(20-25)44-3)46-27-9-5-8-26(19-27)23-45-30/h4-5,7-11,13,19-20,29-30H,6,12,14-18,21-23H2,1-3H3,(H,37,40)/t29-,30+/m1/s1.
What are the key properties of (10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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?
(10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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 has a molecular weight of 630.74 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,15R)-25-methoxy-19-(3-methoxypropyl)-13-(6-methylpyridine-2-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 is sourced from PubChem (CID 164634777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).