(3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one

C30H41N3O4 — CID 133078218

IUPAC(3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCCCN1CCCCCCCN(C(=O)c2ccnc(OC)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C30H41N3O4/c1-3-19-32-20-11-5-4-6-12-21-33(29(34)23-17-18-31-28(22-23)36-2)25-14-8-10-16-27(25)37-26-15-9-7-13-24(26)30(32)35/h7,9,13,15,17-18,22,25,27H,3-6,8,10-12,14,16,19-21H2,1-2H3/t25-,27+/m1/s1
InChIKeyMRUYASCMXHBROP-VPUSJEBWSA-N
MW507.68 g/mol
LogP5.74
Rot. Bonds4

About (3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one

(3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (PubChem CID 133078218) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is (3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.

Molecular Properties

Compound Name(3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
PubChem CID133078218
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name(3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCCCN1CCCCCCCN(C(=O)c2ccnc(OC)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C30H41N3O4/c1-3-19-32-20-11-5-4-6-12-21-33(29(34)23-17-18-31-28(22-23)36-2)25-14-8-10-16-27(25)37-26-15-9-7-13-24(26)30(32)35/h7,9,13,15,17-18,22,25,27H,3-6,8,10-12,14,16,19-21H2,1-2H3/t25-,27+/m1/s1
InChIKeyMRUYASCMXHBROP-VPUSJEBWSA-N
XLogP5.74
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.68
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The IUPAC name of (3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (CID 133078218) is (3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.
What is the SMILES notation for (3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The canonical SMILES for (3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is CCCN1CCCCCCCN(C(=O)c2ccnc(OC)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The InChIKey is MRUYASCMXHBROP-VPUSJEBWSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-3-19-32-20-11-5-4-6-12-21-33(29(34)23-17-18-31-28(22-23)36-2)25-14-8-10-16-27(25)37-26-15-9-7-13-24(26)30(32)35/h7,9,13,15,17-18,22,25,27H,3-6,8,10-12,14,16,19-21H2,1-2H3/t25-,27+/m1/s1.
What are the key properties of (3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
(3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one has a molecular weight of 507.68 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-9-(2-methoxypyridine-4-carbonyl)-17-propyl-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is sourced from PubChem (CID 133078218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).