N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide

C33H39N3OS — CID 59450222

IUPACN-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2C2=C(CCCc4sc(C)cc42)C3)cc1
InChIInChI=1S/C33H39N3OS/c1-19-8-10-21(11-9-19)18-36-31-26(15-22-6-5-7-28-25(29(22)31)14-20(2)38-28)30(35-36)32(37)34-17-23-12-13-24-16-27(23)33(24,3)4/h8-11,14,23-24,27H,5-7,12-13,15-18H2,1-4H3,(H,34,37)
InChIKeyJVGOSQNHDHXLNC-UHFFFAOYSA-N
MW525.76 g/mol
LogP7.11
Rot. Bonds5

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide (PubChem CID 59450222) has the molecular formula C33H39N3OS and a molecular weight of 525.76 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide.

Molecular Properties

Compound NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide
PubChem CID59450222
Molecular FormulaC33H39N3OS
Molecular Weight525.76 g/mol
Exact Mass525.28
IUPAC NameN-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide
SMILESCc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2C2=C(CCCc4sc(C)cc42)C3)cc1
InChIInChI=1S/C33H39N3OS/c1-19-8-10-21(11-9-19)18-36-31-26(15-22-6-5-7-28-25(29(22)31)14-20(2)38-28)30(35-36)32(37)34-17-23-12-13-24-16-27(23)33(24,3)4/h8-11,14,23-24,27H,5-7,12-13,15-18H2,1-4H3,(H,34,37)
InChIKeyJVGOSQNHDHXLNC-UHFFFAOYSA-N
XLogP7.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide?
The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide (CID 59450222) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide.
What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide?
The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide is Cc1ccc(Cn2nc(C(=O)NCC3CCC4CC3C4(C)C)c3c2C2=C(CCCc4sc(C)cc42)C3)cc1.
What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide?
The InChIKey is JVGOSQNHDHXLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3OS/c1-19-8-10-21(11-9-19)18-36-31-26(15-22-6-5-7-28-25(29(22)31)14-20(2)38-28)30(35-36)32(37)34-17-23-12-13-24-16-27(23)33(24,3)4/h8-11,14,23-24,27H,5-7,12-13,15-18H2,1-4H3,(H,34,37).
What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide?
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide has a molecular weight of 525.76 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-4-methyl-15-[(4-methylphenyl)methyl]-5-thia-14,15-diazatetracyclo[8.6.0.02,6.012,16]hexadeca-1(10),2(6),3,12(16),13-pentaene-13-carboxamide is sourced from PubChem (CID 59450222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).