2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide

C26H35N7O4S — CID 69278615

IUPAC2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCN5CCOCC5)C(=O)CN)ncnc4c23)CO1
InChIInChI=1S/C26H35N7O4S/c1-26(2)13-17-18(15-37-26)23(32-7-11-36-12-8-32)30-25-20(17)21-22(38-25)24(29-16-28-21)33(19(34)14-27)4-3-31-5-9-35-10-6-31/h16H,3-15,27H2,1-2H3
InChIKeyHGRHXTUJDDDUOA-UHFFFAOYSA-N
MW541.68 g/mol
LogP1.55
Rot. Bonds6

About 2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide

2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 69278615) has the molecular formula C26H35N7O4S and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID69278615
Molecular FormulaC26H35N7O4S
Molecular Weight541.68 g/mol
Exact Mass541.25
IUPAC Name2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCN5CCOCC5)C(=O)CN)ncnc4c23)CO1
InChIInChI=1S/C26H35N7O4S/c1-26(2)13-17-18(15-37-26)23(32-7-11-36-12-8-32)30-25-20(17)21-22(38-25)24(29-16-28-21)33(19(34)14-27)4-3-31-5-9-35-10-6-31/h16H,3-15,27H2,1-2H3
InChIKeyHGRHXTUJDDDUOA-UHFFFAOYSA-N
XLogP1.55
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide (CID 69278615) is 2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide is CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(N(CCN5CCOCC5)C(=O)CN)ncnc4c23)CO1.
What is the InChIKey of 2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is HGRHXTUJDDDUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O4S/c1-26(2)13-17-18(15-37-26)23(32-7-11-36-12-8-32)30-25-20(17)21-22(38-25)24(29-16-28-21)33(19(34)14-27)4-3-31-5-9-35-10-6-31/h16H,3-15,27H2,1-2H3.
What are the key properties of 2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide?
2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 541.68 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4,4-dimethyl-8-morpholin-4-yl-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-hexaen-13-yl)-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 69278615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).