(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

C29H29N3OS — CID 92724678

IUPAC(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESO=C(NCCc1ccccc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C29H29N3OS/c33-29(30-18-17-21-10-3-1-4-11-21)32-20-24-23-14-7-8-16-26(23)34-28(24)31-19-9-15-25(31)27(32)22-12-5-2-6-13-22/h1-6,9-13,15,19,27H,7-8,14,16-18,20H2,(H,30,33)/t27-/m1/s1
InChIKeyGPHRGHYGQZKKFS-HHHXNRCGSA-N
MW467.64 g/mol
LogP6.27
Rot. Bonds4

About (7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide

(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (PubChem CID 92724678) has the molecular formula C29H29N3OS and a molecular weight of 467.64 g/mol. Its IUPAC name is (7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.

Molecular Properties

Compound Name(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
PubChem CID92724678
Molecular FormulaC29H29N3OS
Molecular Weight467.64 g/mol
Exact Mass467.20
IUPAC Name(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
SMILESO=C(NCCc1ccccc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccccc1
InChIInChI=1S/C29H29N3OS/c33-29(30-18-17-21-10-3-1-4-11-21)32-20-24-23-14-7-8-16-26(23)34-28(24)31-19-9-15-25(31)27(32)22-12-5-2-6-13-22/h1-6,9-13,15,19,27H,7-8,14,16-18,20H2,(H,30,33)/t27-/m1/s1
InChIKeyGPHRGHYGQZKKFS-HHHXNRCGSA-N
XLogP6.27
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide with MolForge

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Related Compounds

7-(4-methoxyphenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948031
(7R)-7-(3-chlorophenyl)-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873328
(7S)-7-phenyl-N-propan-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749641
N-(furan-2-ylmethyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 46340418
2-phenyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]ethanone
CID 92880370
(7R)-N-(4-ethylphenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724644
7-(4-methoxyphenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948032
(7S)-N-benzyl-7-(3-methoxyphenyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749751
7-(3-fluorophenyl)-N-propyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 20948057
(7S)-N-(4-bromophenyl)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92749621
2-methyl-1-[(7R)-7-phenyl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraen-8-yl]propan-1-one
CID 92880364
(7R)-7-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92724582

Frequently Asked Questions

What is the IUPAC name of (7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The IUPAC name of (7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide (CID 92724678) is (7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide.
What is the SMILES notation for (7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The canonical SMILES for (7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is O=C(NCCc1ccccc1)N1Cc2c(sc3c2CCCC3)-n2cccc2[C@H]1c1ccccc1.
What is the InChIKey of (7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
The InChIKey is GPHRGHYGQZKKFS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29N3OS/c33-29(30-18-17-21-10-3-1-4-11-21)32-20-24-23-14-7-8-16-26(23)34-28(24)31-19-9-15-25(31)27(32)22-12-5-2-6-13-22/h1-6,9-13,15,19,27H,7-8,14,16-18,20H2,(H,30,33)/t27-/m1/s1.
What are the key properties of (7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide?
(7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide has a molecular weight of 467.64 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-phenyl-N-(2-phenylethyl)-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide is sourced from PubChem (CID 92724678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).