13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one

C30H35N3O4S — CID 50906140

IUPAC13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one
SMILESCOc1cc2c(cc1C(=O)N1CCOCC1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCC3
InChIInChI=1S/C30H35N3O4S/c1-30(2,3)33-10-5-7-20-25(24-8-6-16-38-24)26-21-18-22(28(34)31-12-14-37-15-13-31)23(36-4)17-19(21)9-11-32(26)27(20)29(33)35/h6,8,16-18H,5,7,9-15H2,1-4H3
InChIKeyBTGDZCKPWMXOKM-UHFFFAOYSA-N
MW533.69 g/mol
LogP5.11
Rot. Bonds3

About 13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one

13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one (PubChem CID 50906140) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is 13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one.

Molecular Properties

Compound Name13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one
PubChem CID50906140
Molecular FormulaC30H35N3O4S
Molecular Weight533.69 g/mol
Exact Mass533.23
IUPAC Name13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one
SMILESCOc1cc2c(cc1C(=O)N1CCOCC1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCC3
InChIInChI=1S/C30H35N3O4S/c1-30(2,3)33-10-5-7-20-25(24-8-6-16-38-24)26-21-18-22(28(34)31-12-14-37-15-13-31)23(36-4)17-19(21)9-11-32(26)27(20)29(33)35/h6,8,16-18H,5,7,9-15H2,1-4H3
InChIKeyBTGDZCKPWMXOKM-UHFFFAOYSA-N
XLogP5.11
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.69
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one?
The IUPAC name of 13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one (CID 50906140) is 13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one.
What is the SMILES notation for 13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one?
The canonical SMILES for 13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one is COc1cc2c(cc1C(=O)N1CCOCC1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCC3.
What is the InChIKey of 13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one?
The InChIKey is BTGDZCKPWMXOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-30(2,3)33-10-5-7-20-25(24-8-6-16-38-24)26-21-18-22(28(34)31-12-14-37-15-13-31)23(36-4)17-19(21)9-11-32(26)27(20)29(33)35/h6,8,16-18H,5,7,9-15H2,1-4H3.
What are the key properties of 13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one?
13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one has a molecular weight of 533.69 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-5-methoxy-4-(morpholine-4-carbonyl)-18-thiophen-2-yl-10,13-diazatetracyclo[8.8.0.02,7.011,17]octadeca-1(18),2,4,6,11(17)-pentaen-12-one is sourced from PubChem (CID 50906140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).