13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-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

C29H32N4O2S — CID 118305867

IUPAC13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-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(cc1-c1ccn(C)n1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCC3
InChIInChI=1S/C29H32N4O2S/c1-29(2,3)33-12-6-8-19-25(24-9-7-15-36-24)26-20-17-21(22-11-13-31(4)30-22)23(35-5)16-18(20)10-14-32(26)27(19)28(33)34/h7,9,11,13,15-17H,6,8,10,12,14H2,1-5H3
InChIKeyQQELOERHENNKOY-UHFFFAOYSA-N
MW500.67 g/mol
LogP6.04
Rot. Bonds3

About 13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-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-(1-methylpyrazol-3-yl)-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 118305867) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is 13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-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-(1-methylpyrazol-3-yl)-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 CID118305867
Molecular FormulaC29H32N4O2S
Molecular Weight500.67 g/mol
Exact Mass500.22
IUPAC Name13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-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(cc1-c1ccn(C)n1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCC3
InChIInChI=1S/C29H32N4O2S/c1-29(2,3)33-12-6-8-19-25(24-9-7-15-36-24)26-20-17-21(22-11-13-31(4)30-22)23(35-5)16-18(20)10-14-32(26)27(19)28(33)34/h7,9,11,13,15-17H,6,8,10,12,14H2,1-5H3
InChIKeyQQELOERHENNKOY-UHFFFAOYSA-N
XLogP6.04
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-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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Related Compounds

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
N-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2-chloroacetamide
CID 58124891
4-tert-butyl-15-methoxy-N-(2-morpholin-4-ylethyl)-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaene-14-carboxamide
CID 66919918
ethyl 5-(4-tert-butyl-15-methoxy-3-oxo-10-thiophen-2-yl-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-14-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 123513313
15-bromo-4-tert-butyl-16-methoxy-11-(1,3-thiazol-5-yl)-1,4-diazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaen-3-one
CID 66919875
10,14-dibromo-4-tert-butyl-15-methoxy-1,4-diazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
CID 58124858
15-methoxy-4-propan-2-yl-14-propan-2-yloxy-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
CID 58124947
15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-14-pyridin-3-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
CID 66919835
14-bromo-15-methoxy-7-(2-methylpropanoyl)-4-propan-2-yl-10-thiophen-2-yl-1,4,7-triazatetracyclo[9.8.0.02,9.012,17]nonadeca-2(9),10,12,14,16-pentaen-3-one
CID 58124918
1-(9-amino-8-methoxy-1-thiophen-2-yl-5,6-dihydropyrrolo[2,1-a]isoquinolin-3-yl)ethanone;ethane
CID 143843383
tert-butyl 15-bromo-16-methoxy-5-propan-2-yl-11-thiophen-2-yl-4-oxa-1,5,8-triazatetracyclo[10.8.0.02,10.013,18]icosa-2(10),11,13,15,17-pentaene-8-carboxylate
CID 88972701
N-tert-butyl-9-(2-cyanophenyl)-8-methoxy-N-methyl-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide
CID 67529861

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-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-(1-methylpyrazol-3-yl)-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 118305867) is 13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-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-(1-methylpyrazol-3-yl)-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-(1-methylpyrazol-3-yl)-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(cc1-c1ccn(C)n1)-c1c(-c3cccs3)c3c(n1CC2)C(=O)N(C(C)(C)C)CCC3.
What is the InChIKey of 13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-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 QQELOERHENNKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-29(2,3)33-12-6-8-19-25(24-9-7-15-36-24)26-20-17-21(22-11-13-31(4)30-22)23(35-5)16-18(20)10-14-32(26)27(19)28(33)34/h7,9,11,13,15-17H,6,8,10,12,14H2,1-5H3.
What are the key properties of 13-tert-butyl-5-methoxy-4-(1-methylpyrazol-3-yl)-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-(1-methylpyrazol-3-yl)-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 500.67 g/mol, XLogP of 6.04, 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-(1-methylpyrazol-3-yl)-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 118305867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).