(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

C26H30N6O7 — CID 131942139

IUPAC(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESCOc1cc(CC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cc(OC)c1OC
InChIInChI=1S/C26H30N6O7/c1-35-20-9-16(10-21(36-2)25(20)37-3)11-23(33)31-13-18-22(14-31)39-15-17-12-32(30-29-17)7-8-38-19-5-4-6-27-24(19)26(34)28-18/h4-6,9-10,12,18,22H,7-8,11,13-15H2,1-3H3,(H,28,34)/t18-,22-/m0/s1
InChIKeySUQQTIAQLKKJDZ-AVRDEDQJSA-N
MW538.56 g/mol
LogP0.86
Rot. Bonds5

About (4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one

(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (PubChem CID 131942139) has the molecular formula C26H30N6O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is (4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.

Molecular Properties

Compound Name(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
PubChem CID131942139
Molecular FormulaC26H30N6O7
Molecular Weight538.56 g/mol
Exact Mass538.22
IUPAC Name(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
SMILESCOc1cc(CC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cc(OC)c1OC
InChIInChI=1S/C26H30N6O7/c1-35-20-9-16(10-21(36-2)25(20)37-3)11-23(33)31-13-18-22(14-31)39-15-17-12-32(30-29-17)7-8-38-19-5-4-6-27-24(19)26(34)28-18/h4-6,9-10,12,18,22H,7-8,11,13-15H2,1-3H3,(H,28,34)/t18-,22-/m0/s1
InChIKeySUQQTIAQLKKJDZ-AVRDEDQJSA-N
XLogP0.86
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one with MolForge

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Related Compounds

(4S,8S)-6-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131944493
(4S,8S)-6-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131915317
(4S,8S)-6-[2-(4-oxocyclohexyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131951352
(4S,8S)-6-(2-propylpentanoyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131906791
(4S,8S)-6-[2-(2-methylphenyl)sulfanylacetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131926994
(4S,8S)-6-(5-ethylthiophene-2-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131922820
(4S,8S)-6-(3,5,7-trimethyl-1H-indole-2-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131934940
(4S,8S)-6-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131930824
(4S,8S)-6-(4-propylpyrimidine-5-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131917635
(4S,8S)-6-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131929360
(4S,8S)-6-[4-[5-(4-fluorophenyl)tetrazol-2-yl]butanoyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one
CID 131913566
(4S,8S)-19-methoxy-6-[2-(4-oxo-1-pyridinyl)acetyl]-9,17-dioxa-3,6,12,13,14-pentazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one
CID 131892238

Frequently Asked Questions

What is the IUPAC name of (4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The IUPAC name of (4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one (CID 131942139) is (4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one.
What is the SMILES notation for (4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The canonical SMILES for (4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is COc1cc(CC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)cc(OC)c1OC.
What is the InChIKey of (4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
The InChIKey is SUQQTIAQLKKJDZ-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H30N6O7/c1-35-20-9-16(10-21(36-2)25(20)37-3)11-23(33)31-13-18-22(14-31)39-15-17-12-32(30-29-17)7-8-38-19-5-4-6-27-24(19)26(34)28-18/h4-6,9-10,12,18,22H,7-8,11,13-15H2,1-3H3,(H,28,34)/t18-,22-/m0/s1.
What are the key properties of (4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one?
(4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one has a molecular weight of 538.56 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-6-[2-(3,4,5-trimethoxyphenyl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11(16),12,14,21-pentaen-10-one is sourced from PubChem (CID 131942139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).