(15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate

C38H34N4O6 — CID 123970395

IUPAC(15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate
SMILESCN1C2CCc3cc4c(cc3C1C1Cc3cc5c(cc3C(COC(=O)C=CCc3cnc6ccccc6c3)N1C2C#N)OCO5)OCO4
InChIInChI=1S/C38H34N4O6/c1-41-29-10-9-23-13-33-36(48-20-45-33)16-27(23)38(41)30-12-25-14-34-35(47-21-46-34)15-26(25)32(42(30)31(29)17-39)19-44-37(43)8-4-5-22-11-24-6-2-3-7-28(24)40-18-22/h2-4,6-8,11,13-16,18,29-32,38H,5,9-10,12,19-21H2,1H3
InChIKeyKEHAFQUTNJQBSU-UHFFFAOYSA-N
MW642.71 g/mol
LogP5.20
Rot. Bonds5

About (15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate

(15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate (PubChem CID 123970395) has the molecular formula C38H34N4O6 and a molecular weight of 642.71 g/mol. Its IUPAC name is (15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate.

Molecular Properties

Compound Name(15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate
PubChem CID123970395
Molecular FormulaC38H34N4O6
Molecular Weight642.71 g/mol
Exact Mass642.25
IUPAC Name(15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate
SMILESCN1C2CCc3cc4c(cc3C1C1Cc3cc5c(cc3C(COC(=O)C=CCc3cnc6ccccc6c3)N1C2C#N)OCO5)OCO4
InChIInChI=1S/C38H34N4O6/c1-41-29-10-9-23-13-33-36(48-20-45-33)16-27(23)38(41)30-12-25-14-34-35(47-21-46-34)15-26(25)32(42(30)31(29)17-39)19-44-37(43)8-4-5-22-11-24-6-2-3-7-28(24)40-18-22/h2-4,6-8,11,13-16,18,29-32,38H,5,9-10,12,19-21H2,1H3
InChIKeyKEHAFQUTNJQBSU-UHFFFAOYSA-N
XLogP5.20
TPSA106.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.71
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate?
The IUPAC name of (15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate (CID 123970395) is (15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate.
What is the SMILES notation for (15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate?
The canonical SMILES for (15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate is CN1C2CCc3cc4c(cc3C1C1Cc3cc5c(cc3C(COC(=O)C=CCc3cnc6ccccc6c3)N1C2C#N)OCO5)OCO4.
What is the InChIKey of (15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate?
The InChIKey is KEHAFQUTNJQBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O6/c1-41-29-10-9-23-13-33-36(48-20-45-33)16-27(23)38(41)30-12-25-14-34-35(47-21-46-34)15-26(25)32(42(30)31(29)17-39)19-44-37(43)8-4-5-22-11-24-6-2-3-7-28(24)40-18-22/h2-4,6-8,11,13-16,18,29-32,38H,5,9-10,12,19-21H2,1H3.
What are the key properties of (15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate?
(15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate has a molecular weight of 642.71 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (15-cyano-28-methyl-7,9,22,24-tetraoxa-14,28-diazaheptacyclo[14.11.1.02,14.04,12.06,10.019,27.021,25]octacosa-4,6(10),11,19,21(25),26-hexaen-13-yl)methyl 4-quinolin-3-ylbut-2-enoate is sourced from PubChem (CID 123970395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).