(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

C30H44N4O4 — CID 133079054

IUPAC(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
SMILESCCN1CCCCCCCCO[C@@H]2CN(C(=O)CCn3ccnc3C(C)C)C[C@H]2Oc2ccccc2C1=O
InChIInChI=1S/C30H44N4O4/c1-4-32-17-11-7-5-6-8-12-20-37-26-21-34(28(35)15-18-33-19-16-31-29(33)23(2)3)22-27(26)38-25-14-10-9-13-24(25)30(32)36/h9-10,13-14,16,19,23,26-27H,4-8,11-12,15,17-18,20-22H2,1-3H3/t26-,27-/m1/s1
InChIKeyNEUBPXRJVQNUPD-KAYWLYCHSA-N
MW524.71 g/mol
LogP4.89
Rot. Bonds5

About (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

(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 (PubChem CID 133079054) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133079054
Molecular FormulaC30H44N4O4
Molecular Weight524.71 g/mol
Exact Mass524.34
IUPAC Name(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
SMILESCCN1CCCCCCCCO[C@@H]2CN(C(=O)CCn3ccnc3C(C)C)C[C@H]2Oc2ccccc2C1=O
InChIInChI=1S/C30H44N4O4/c1-4-32-17-11-7-5-6-8-12-20-37-26-21-34(28(35)15-18-33-19-16-31-29(33)23(2)3)22-27(26)38-25-14-10-9-13-24(25)30(32)36/h9-10,13-14,16,19,23,26-27H,4-8,11-12,15,17-18,20-22H2,1-3H3/t26-,27-/m1/s1
InChIKeyNEUBPXRJVQNUPD-KAYWLYCHSA-N
XLogP4.89
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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-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
(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)-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
6-chloro-12-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 110066029
(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
N-[4-[(13S)-6-acetyl-11,14-dimethyl-12,15-dioxo-2-oxa-6,11,14-triazabicyclo[14.4.0]icosa-1(20),16,18-trien-13-yl]butyl]-N-methyl-3-(2-propan-2-ylimidazol-1-yl)propanamide
CID 110064667
(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
(3aR,7aS)-1-propan-2-yl-5-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120965772
5-methyl-1'-[3-(2-propan-2-ylimidazol-1-yl)propanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,3'-piperidine]-6-one
CID 133069717
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1CCCCCCCCO[C@@H]2CN(C(=O)CCn3ccnc3C(C)C)C[C@H]2Oc2ccccc2C1=O.
What is the InChIKey of (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?
The InChIKey is NEUBPXRJVQNUPD-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-4-32-17-11-7-5-6-8-12-20-37-26-21-34(28(35)15-18-33-19-16-31-29(33)23(2)3)22-27(26)38-25-14-10-9-13-24(25)30(32)36/h9-10,13-14,16,19,23,26-27H,4-8,11-12,15,17-18,20-22H2,1-3H3/t26-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.71 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133079054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).