(3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine

C23H39N — CID 170522521

IUPAC(3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine
SMILESCc1cc(C(C)C)c2c(c1C)[C@H](C)[C@H](C)[C@H](C)[C@H](C)CN2C(C)C
InChIInChI=1S/C23H39N/c1-13(2)21-11-15(5)18(8)22-20(10)19(9)17(7)16(6)12-24(14(3)4)23(21)22/h11,13-14,16-17,19-20H,12H2,1-10H3/t16-,17-,19-,20-/m1/s1
InChIKeyWBVVCKHFEPLNFU-HNBVOPMISA-N
MW329.57 g/mol
LogP6.67
Rot. Bonds2

About (3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine

(3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine (PubChem CID 170522521) has the molecular formula C23H39N and a molecular weight of 329.57 g/mol. Its IUPAC name is (3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine.

Molecular Properties

Compound Name(3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine
PubChem CID170522521
Molecular FormulaC23H39N
Molecular Weight329.57 g/mol
Exact Mass329.31
IUPAC Name(3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine
SMILESCc1cc(C(C)C)c2c(c1C)[C@H](C)[C@H](C)[C@H](C)[C@H](C)CN2C(C)C
InChIInChI=1S/C23H39N/c1-13(2)21-11-15(5)18(8)22-20(10)19(9)17(7)16(6)12-24(14(3)4)23(21)22/h11,13-14,16-17,19-20H,12H2,1-10H3/t16-,17-,19-,20-/m1/s1
InChIKeyWBVVCKHFEPLNFU-HNBVOPMISA-N
XLogP6.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.57
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine with MolForge

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Related Compounds

(3S,4R)-3,4,5,6-tetramethyl-1,8-di(propan-2-yl)-3,4-dihydro-2H-1,7-naphthyridine
CID 170522830
(3R)-3,5-dimethyl-1,7-di(propan-2-yl)-2,3-dihydropyrrolo[3,2-b]pyridine
CID 170522547
(4R,5R,6S)-4,5,6,7,8-pentamethyl-1,10-di(propan-2-yl)-2,4,5,6-tetrahydro-1H-3-benzoxocine
CID 170522683
(3R)-3,4,5-trimethyl-1,8-di(propan-2-yl)-2,3-dihydropyrido[3,4-b]pyrazine
CID 170522616
(1S)-1,7,8-trimethyl-4,5-di(propan-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 170522826
(2R)-1,2,7,8-tetramethyl-4,5-di(propan-2-yl)-2,3-dihydropyrido[3,4-b]pyrazine
CID 170522839
(1S,3R,4Z)-1,2,3,4,9,10-hexamethyl-6,7-di(propan-2-yl)-3,6-dihydro-1H-2-benzazocine
CID 170522543
(2R,3R)-2,3,8,9-tetramethyl-5,6-di(propan-2-yl)-2,3,4,5-tetrahydro-1-benzothiepine
CID 170522482
1,3-bis[2,6-di(propan-2-yl)phenyl]-4-(2,4,6-trimethylphenyl)triazolidine
CID 173075150
1,8-di(propan-2-yl)-2,3-dihydropyrido[3,4-b][1,4]oxazine
CID 170669244
4-methyl-1,7-di(propan-2-yl)-2H-[1,3]oxazolo[5,4-c]pyridine
CID 170522513
6,7-dimethyl-3,4-di(propan-2-yl)-1,2-benzoxazole
CID 170416195

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine?
The IUPAC name of (3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine (CID 170522521) is (3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine.
What is the SMILES notation for (3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine?
The canonical SMILES for (3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine is Cc1cc(C(C)C)c2c(c1C)[C@H](C)[C@H](C)[C@H](C)[C@H](C)CN2C(C)C.
What is the InChIKey of (3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine?
The InChIKey is WBVVCKHFEPLNFU-HNBVOPMISA-N. The full InChI is InChI=1S/C23H39N/c1-13(2)21-11-15(5)18(8)22-20(10)19(9)17(7)16(6)12-24(14(3)4)23(21)22/h11,13-14,16-17,19-20H,12H2,1-10H3/t16-,17-,19-,20-/m1/s1.
What are the key properties of (3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine?
(3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine has a molecular weight of 329.57 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6R)-3,4,5,6,7,8-hexamethyl-1,10-di(propan-2-yl)-3,4,5,6-tetrahydro-2H-1-benzazocine is sourced from PubChem (CID 170522521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).