(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

C32H44N2O7 — CID 155994221

IUPAC(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
SMILESCOc1ccc(CCC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)c(OC)c1OC
InChIInChI=1S/C32H44N2O7/c1-33-19-11-7-5-6-8-12-20-40-27-21-34(22-28(27)41-25-14-10-9-13-24(25)32(33)36)29(35)18-16-23-15-17-26(37-2)31(39-4)30(23)38-3/h9-10,13-15,17,27-28H,5-8,11-12,16,18-22H2,1-4H3/t27-,28-/m1/s1
InChIKeyNRSCASAJAQYUCP-VSGBNLITSA-N
MW568.71 g/mol
LogP4.75
Rot. Bonds6

About (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

(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 (PubChem CID 155994221) has the molecular formula C32H44N2O7 and a molecular weight of 568.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155994221
Molecular FormulaC32H44N2O7
Molecular Weight568.71 g/mol
Exact Mass568.31
IUPAC Name(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
SMILESCOc1ccc(CCC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)c(OC)c1OC
InChIInChI=1S/C32H44N2O7/c1-33-19-11-7-5-6-8-12-20-40-27-21-34(22-28(27)41-25-14-10-9-13-24(25)32(33)36)29(35)18-16-23-15-17-26(37-2)31(39-4)30(23)38-3/h9-10,13-15,17,27-28H,5-8,11-12,16,18-22H2,1-4H3/t27-,28-/m1/s1
InChIKeyNRSCASAJAQYUCP-VSGBNLITSA-N
XLogP4.75
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(CCC(=O)N2C[C@H]3OCCCCCCCCN(C)C(=O)c4ccccc4O[C@@H]3C2)c(OC)c1OC.
What is the InChIKey of (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?
The InChIKey is NRSCASAJAQYUCP-VSGBNLITSA-N. The full InChI is InChI=1S/C32H44N2O7/c1-33-19-11-7-5-6-8-12-20-40-27-21-34(22-28(27)41-25-14-10-9-13-24(25)32(33)36)29(35)18-16-23-15-17-26(37-2)31(39-4)30(23)38-3/h9-10,13-15,17,27-28H,5-8,11-12,16,18-22H2,1-4H3/t27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 568.71 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155994221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).