(3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one

C29H42N4O4 — CID 133080326

IUPAC(3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
SMILESCCN1CCCCCCCCO[C@@H]2CN(C(=O)CCc3cn(C)nc3C)C[C@H]2Oc2ccccc2C1=O
InChIInChI=1S/C29H42N4O4/c1-4-32-17-11-7-5-6-8-12-18-36-26-20-33(28(34)16-15-23-19-31(3)30-22(23)2)21-27(26)37-25-14-10-9-13-24(25)29(32)35/h9-10,13-14,19,26-27H,4-8,11-12,15-18,20-21H2,1-3H3/t26-,27-/m1/s1
InChIKeyCBUNAWDNYCBTJH-KAYWLYCHSA-N
MW510.68 g/mol
LogP4.15
Rot. Bonds4

About (3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one

(3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one (PubChem CID 133080326) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is (3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one.

Molecular Properties

Compound Name(3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
PubChem CID133080326
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC Name(3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
SMILESCCN1CCCCCCCCO[C@@H]2CN(C(=O)CCc3cn(C)nc3C)C[C@H]2Oc2ccccc2C1=O
InChIInChI=1S/C29H42N4O4/c1-4-32-17-11-7-5-6-8-12-18-36-26-20-33(28(34)16-15-23-19-31(3)30-22(23)2)21-27(26)37-25-14-10-9-13-24(25)29(32)35/h9-10,13-14,19,26-27H,4-8,11-12,15-18,20-21H2,1-3H3/t26-,27-/m1/s1
InChIKeyCBUNAWDNYCBTJH-KAYWLYCHSA-N
XLogP4.15
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.68
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one with MolForge

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Related Compounds

(3R,7R)-17-ethyl-5-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 133079054
(3R,7R)-17-methyl-5-[3-(2,3,4-trimethoxyphenyl)propanoyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994221
(3R,7R)-17-methyl-5-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994189
(3R,7R)-5-[2-(4-fluorophenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994215
(3R,7R)-17-methyl-5-[2-(1,2,4-triazol-1-yl)acetyl]-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 155994185
(3R,7R)-5-[2-(4-ethoxyphenyl)acetyl]-17-methyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one
CID 133079049
(3S,8R)-9-[3-(4-chlorophenyl)propanoyl]-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
CID 133077909
(3S,8R)-9-(3-cyclopentylpropanoyl)-15-ethyl-2-oxa-9,15-diazatricyclo[15.4.0.03,8]henicosa-1(21),17,19-trien-16-one
CID 155994391
(3S,8R)-9-(3,3-dimethylbutanoyl)-16-ethyl-2-oxa-9,16-diazatricyclo[16.4.0.03,8]docosa-1(22),18,20-trien-17-one
CID 133080296
(3S,8R)-17-ethyl-9-(4,4,4-trifluorobutanoyl)-2-oxa-9,17-diazatricyclo[17.4.0.03,8]tricosa-1(23),19,21-trien-18-one
CID 133079452
4-[2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]morpholin-2-yl]ethyl]-1H-pyrimidin-6-one
CID 136793128
2-[4-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]morpholin-2-yl]-4-methyl-1H-pyrimidin-6-one
CID 136793086

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The IUPAC name of (3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one (CID 133080326) is (3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one.
What is the SMILES notation for (3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The canonical SMILES for (3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one is CCN1CCCCCCCCO[C@@H]2CN(C(=O)CCc3cn(C)nc3C)C[C@H]2Oc2ccccc2C1=O.
What is the InChIKey of (3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
The InChIKey is CBUNAWDNYCBTJH-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H42N4O4/c1-4-32-17-11-7-5-6-8-12-18-36-26-20-33(28(34)16-15-23-19-31(3)30-22(23)2)21-27(26)37-25-14-10-9-13-24(25)29(32)35/h9-10,13-14,19,26-27H,4-8,11-12,15-18,20-21H2,1-3H3/t26-,27-/m1/s1.
What are the key properties of (3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one?
(3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one has a molecular weight of 510.68 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R)-5-[3-(1,3-dimethylpyrazol-4-yl)propanoyl]-17-ethyl-2,8-dioxa-5,17-diazatricyclo[17.4.0.03,7]tricosa-1(23),19,21-trien-18-one is sourced from PubChem (CID 133080326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).