4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

C29H39N5OS — CID 156639642

IUPAC4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESC=C/C=C(\C=C/C)C1CCC2CN(c3nc(C(C)(C)C)ccc3C(=O)NSc3ccn1n3)C(C)(C)C2
InChIInChI=1S/C29H39N5OS/c1-8-10-21(11-9-2)23-14-12-20-18-29(6,7)33(19-20)26-22(13-15-24(30-26)28(3,4)5)27(35)32-36-25-16-17-34(23)31-25/h8-11,13,15-17,20,23H,1,12,14,18-19H2,2-7H3,(H,32,35)/b11-9-,21-10+
InChIKeySTWFFXUDNGMRQO-LONVQWMRSA-N
MW505.73 g/mol
LogP6.64
Rot. Bonds3

About 4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one

4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (PubChem CID 156639642) has the molecular formula C29H39N5OS and a molecular weight of 505.73 g/mol. Its IUPAC name is 4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.

Molecular Properties

Compound Name4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
PubChem CID156639642
Molecular FormulaC29H39N5OS
Molecular Weight505.73 g/mol
Exact Mass505.29
IUPAC Name4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
SMILESC=C/C=C(\C=C/C)C1CCC2CN(c3nc(C(C)(C)C)ccc3C(=O)NSc3ccn1n3)C(C)(C)C2
InChIInChI=1S/C29H39N5OS/c1-8-10-21(11-9-2)23-14-12-20-18-29(6,7)33(19-20)26-22(13-15-24(30-26)28(3,4)5)27(35)32-36-25-16-17-34(23)31-25/h8-11,13,15-17,20,23H,1,12,14,18-19H2,2-7H3,(H,32,35)/b11-9-,21-10+
InChIKeySTWFFXUDNGMRQO-LONVQWMRSA-N
XLogP6.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.73
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one with MolForge

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Related Compounds

8-tert-butyl-17-ethenyl-12,12-dimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;ethane
CID 156639179
8-tert-butyl-12,12,17-trimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156639515
2-[(11E)-4-tert-butyl-11-ethenyl-20,20-dimethyl-13-methylidene-8-oxo-10-thia-1,3,9,12,14-pentazatricyclo[16.2.1.02,7]henicosa-2(7),3,5,11-tetraen-15-yl]acetaldehyde
CID 156639110
(7S)-13-tert-butyl-3-ethenyl-9,9-dimethyl-19-thia-2,10,12,18,24-pentazapentacyclo[18.3.1.17,10.05,7.011,16]pentacosa-1(24),11(16),12,14,20,22-hexaen-17-one
CID 163774273
methyl 4-[2-(8-tert-butyl-12,12-dimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)-4-pyridinyl]piperidine-1-carboxylate
CID 156638903
methyl 8-tert-butyl-12,12,15-trimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaene-17-carboxylate
CID 156639650
(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-propan-2-yl-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 164519220
(14S)-8-tert-butyl-12,12-dimethyl-2,2-dioxo-17-(2-phenylethenyl)-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;(14S)-8-tert-butyl-17-ethenyl-12,12-dimethyl-2,2-dioxo-2λ6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one;styrene
CID 167571650
4-[3-(3,3-dimethylbutyl)-2-oxopyrrolidin-1-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one
CID 153335453
6-(8-tert-butyl-12,12,15-trimethyl-4-oxo-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-17-yl)pyridine-2-carbonitrile
CID 156639170
8-tert-butyl-17-(5-chloro-2-pyridinyl)-12,12,15-trimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156639554
17-[(5-bromo-2-pyridinyl)methyl]-8-tert-butyl-12,12,15-trimethyl-2-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 156638957

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The IUPAC name of 4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one (CID 156639642) is 4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one.
What is the SMILES notation for 4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The canonical SMILES for 4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is C=C/C=C(\C=C/C)C1CCC2CN(c3nc(C(C)(C)C)ccc3C(=O)NSc3ccn1n3)C(C)(C)C2.
What is the InChIKey of 4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
The InChIKey is STWFFXUDNGMRQO-LONVQWMRSA-N. The full InChI is InChI=1S/C29H39N5OS/c1-8-10-21(11-9-2)23-14-12-20-18-29(6,7)33(19-20)26-22(13-15-24(30-26)28(3,4)5)27(35)32-36-25-16-17-34(23)31-25/h8-11,13,15-17,20,23H,1,12,14,18-19H2,2-7H3,(H,32,35)/b11-9-,21-10+.
What are the key properties of 4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one?
4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one has a molecular weight of 505.73 g/mol, XLogP of 6.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-15-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-20,20-dimethyl-10-thia-1,3,9,14,22-pentazatetracyclo[16.2.1.111,14.02,7]docosa-2(7),3,5,11(22),12-pentaen-8-one is sourced from PubChem (CID 156639642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).