(5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine

C19H31NS — CID 170522686

IUPAC(5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine
SMILESCc1nc(C(C)C)c2c(c1C)[C@@H](C)S[C@@H](C)CC2C(C)C
InChIInChI=1S/C19H31NS/c1-10(2)16-9-12(5)21-15(8)17-13(6)14(7)20-19(11(3)4)18(16)17/h10-12,15-16H,9H2,1-8H3/t12-,15+,16?/m0/s1
InChIKeyNWGFGNBTBAREIV-PNMZXMJCSA-N
MW305.53 g/mol
LogP6.15
Rot. Bonds2

About (5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine

(5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine (PubChem CID 170522686) has the molecular formula C19H31NS and a molecular weight of 305.53 g/mol. Its IUPAC name is (5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine.

Molecular Properties

Compound Name(5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine
PubChem CID170522686
Molecular FormulaC19H31NS
Molecular Weight305.53 g/mol
Exact Mass305.22
IUPAC Name(5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine
SMILESCc1nc(C(C)C)c2c(c1C)[C@@H](C)S[C@@H](C)CC2C(C)C
InChIInChI=1S/C19H31NS/c1-10(2)16-9-12(5)21-15(8)17-13(6)14(7)20-19(11(3)4)18(16)17/h10-12,15-16H,9H2,1-8H3/t12-,15+,16?/m0/s1
InChIKeyNWGFGNBTBAREIV-PNMZXMJCSA-N
XLogP6.15
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.53
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine?
The IUPAC name of (5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine (CID 170522686) is (5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine.
What is the SMILES notation for (5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine?
The canonical SMILES for (5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine is Cc1nc(C(C)C)c2c(c1C)[C@@H](C)S[C@@H](C)CC2C(C)C.
What is the InChIKey of (5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine?
The InChIKey is NWGFGNBTBAREIV-PNMZXMJCSA-N. The full InChI is InChI=1S/C19H31NS/c1-10(2)16-9-12(5)21-15(8)17-13(6)14(7)20-19(11(3)4)18(16)17/h10-12,15-16H,9H2,1-8H3/t12-,15+,16?/m0/s1.
What are the key properties of (5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine?
(5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine has a molecular weight of 305.53 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-3,4,5,7-tetramethyl-1,9-di(propan-2-yl)-5,7,8,9-tetrahydrothiepino[4,3-c]pyridine is sourced from PubChem (CID 170522686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).