2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine

C42H46N2 — CID 129310603

IUPAC2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine
SMILESCC1(C)C2C=C(C3C=CC=CN3)CC=CC2c2ccccc2[C@@]2(C)C1c1c(cc(C3=NCCC=C3)c3c1CCC=C3)C2(C)C
InChIInChI=1S/C42H46N2/c1-40(2)34-25-27(36-21-10-12-23-43-36)15-14-19-30(34)29-17-8-9-20-33(29)42(5)39(40)38-31-18-7-6-16-28(31)32(26-35(38)41(42,3)4)37-22-11-13-24-44-37/h6,8-12,14,16-17,19-23,25-26,30,34,36,39,43H,7,13,15,18,24H2,1-5H3/t30?,34?,36?,39?,42-/m0/s1
InChIKeyQUAWYQHDRCWABC-NREYVPSSSA-N
MW578.84 g/mol
LogP9.40
Rot. Bonds2

About 2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine

2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine (PubChem CID 129310603) has the molecular formula C42H46N2 and a molecular weight of 578.84 g/mol. Its IUPAC name is 2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine.

Molecular Properties

Compound Name2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine
PubChem CID129310603
Molecular FormulaC42H46N2
Molecular Weight578.84 g/mol
Exact Mass578.37
IUPAC Name2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine
SMILESCC1(C)C2C=C(C3C=CC=CN3)CC=CC2c2ccccc2[C@@]2(C)C1c1c(cc(C3=NCCC=C3)c3c1CCC=C3)C2(C)C
InChIInChI=1S/C42H46N2/c1-40(2)34-25-27(36-21-10-12-23-43-36)15-14-19-30(34)29-17-8-9-20-33(29)42(5)39(40)38-31-18-7-6-16-28(31)32(26-35(38)41(42,3)4)37-22-11-13-24-44-37/h6,8-12,14,16-17,19-23,25-26,30,34,36,39,43H,7,13,15,18,24H2,1-5H3/t30?,34?,36?,39?,42-/m0/s1
InChIKeyQUAWYQHDRCWABC-NREYVPSSSA-N
XLogP9.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.84
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine?
The IUPAC name of 2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine (CID 129310603) is 2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine.
What is the SMILES notation for 2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine?
The canonical SMILES for 2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine is CC1(C)C2C=C(C3C=CC=CN3)CC=CC2c2ccccc2[C@@]2(C)C1c1c(cc(C3=NCCC=C3)c3c1CCC=C3)C2(C)C.
What is the InChIKey of 2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine?
The InChIKey is QUAWYQHDRCWABC-NREYVPSSSA-N. The full InChI is InChI=1S/C42H46N2/c1-40(2)34-25-27(36-21-10-12-23-43-36)15-14-19-30(34)29-17-8-9-20-33(29)42(5)39(40)38-31-18-7-6-16-28(31)32(26-35(38)41(42,3)4)37-22-11-13-24-44-37/h6,8-12,14,16-17,19-23,25-26,30,34,36,39,43H,7,13,15,18,24H2,1-5H3/t30?,34?,36?,39?,42-/m0/s1.
What are the key properties of 2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine?
2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine has a molecular weight of 578.84 g/mol, XLogP of 9.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-24-(2,3-dihydropyridin-6-yl)-1,15,15,27,27-pentamethyl-12-hexacyclo[14.11.0.02,7.08,14.017,26.018,23]heptacosa-2,4,6,9,12,17(26),18(23),21,24-nonaenyl]-1,2-dihydropyridine is sourced from PubChem (CID 129310603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).