8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine

C34H39N7O2S — CID 69278845

IUPAC8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine
SMILESCN(Cc1ccccc1)c1nc2sc3c(N(CCN4CCOCC4)Cc4cccnc4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C34H39N7O2S/c1-34(2)18-26-27(22-43-34)31(39(3)20-24-8-5-4-6-9-24)38-33-28(26)29-30(44-33)32(37-23-36-29)41(21-25-10-7-11-35-19-25)13-12-40-14-16-42-17-15-40/h4-11,19,23H,12-18,20-22H2,1-3H3
InChIKeyCNQCKEJBKABBBK-UHFFFAOYSA-N
MW609.80 g/mol
LogP5.46
Rot. Bonds9

About 8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine

8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine (PubChem CID 69278845) has the molecular formula C34H39N7O2S and a molecular weight of 609.80 g/mol. Its IUPAC name is 8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine.

Molecular Properties

Compound Name8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine
PubChem CID69278845
Molecular FormulaC34H39N7O2S
Molecular Weight609.80 g/mol
Exact Mass609.29
IUPAC Name8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine
SMILESCN(Cc1ccccc1)c1nc2sc3c(N(CCN4CCOCC4)Cc4cccnc4)ncnc3c2c2c1COC(C)(C)C2
InChIInChI=1S/C34H39N7O2S/c1-34(2)18-26-27(22-43-34)31(39(3)20-24-8-5-4-6-9-24)38-33-28(26)29-30(44-33)32(37-23-36-29)41(21-25-10-7-11-35-19-25)13-12-40-14-16-42-17-15-40/h4-11,19,23H,12-18,20-22H2,1-3H3
InChIKeyCNQCKEJBKABBBK-UHFFFAOYSA-N
XLogP5.46
TPSA79.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
The IUPAC name of 8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine (CID 69278845) is 8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine.
What is the SMILES notation for 8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
The canonical SMILES for 8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine is CN(Cc1ccccc1)c1nc2sc3c(N(CCN4CCOCC4)Cc4cccnc4)ncnc3c2c2c1COC(C)(C)C2.
What is the InChIKey of 8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
The InChIKey is CNQCKEJBKABBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O2S/c1-34(2)18-26-27(22-43-34)31(39(3)20-24-8-5-4-6-9-24)38-33-28(26)29-30(44-33)32(37-23-36-29)41(21-25-10-7-11-35-19-25)13-12-40-14-16-42-17-15-40/h4-11,19,23H,12-18,20-22H2,1-3H3.
What are the key properties of 8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine?
8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine has a molecular weight of 609.80 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-benzyl-8-N,4,4-trimethyl-13-N-(2-morpholin-4-ylethyl)-13-N-(pyridin-3-ylmethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene-8,13-diamine is sourced from PubChem (CID 69278845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).