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

C26H36N4O3 — CID 155994553

IUPAC(3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCN1CCCCCCCN(C(=O)c2cnn(C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C26H36N4O3/c1-28-16-10-4-3-5-11-17-30(25(31)20-18-27-29(2)19-20)22-13-7-9-15-24(22)33-23-14-8-6-12-21(23)26(28)32/h6,8,12,14,18-19,22,24H,3-5,7,9-11,13,15-17H2,1-2H3/t22-,24+/m1/s1
InChIKeyHLSZOPCDWGMOKT-VWNXMTODSA-N
MW452.60 g/mol
LogP4.29
Rot. Bonds1

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

(3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (PubChem CID 155994553) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one.

Molecular Properties

Compound Name(3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
PubChem CID155994553
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name(3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
SMILESCN1CCCCCCCN(C(=O)c2cnn(C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O
InChIInChI=1S/C26H36N4O3/c1-28-16-10-4-3-5-11-17-30(25(31)20-18-27-29(2)19-20)22-13-7-9-15-24(22)33-23-14-8-6-12-21(23)26(28)32/h6,8,12,14,18-19,22,24H,3-5,7,9-11,13,15-17H2,1-2H3/t22-,24+/m1/s1
InChIKeyHLSZOPCDWGMOKT-VWNXMTODSA-N
XLogP4.29
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The IUPAC name of (3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one (CID 155994553) is (3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-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)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The canonical SMILES for (3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is CN1CCCCCCCN(C(=O)c2cnn(C)c2)[C@@H]2CCCC[C@@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
The InChIKey is HLSZOPCDWGMOKT-VWNXMTODSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-28-16-10-4-3-5-11-17-30(25(31)20-18-27-29(2)19-20)22-13-7-9-15-24(22)33-23-14-8-6-12-21(23)26(28)32/h6,8,12,14,18-19,22,24H,3-5,7,9-11,13,15-17H2,1-2H3/t22-,24+/m1/s1.
What are the key properties of (3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one?
(3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one has a molecular weight of 452.60 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R)-17-methyl-9-(1-methylpyrazole-4-carbonyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one is sourced from PubChem (CID 155994553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).