(12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine

C21H21N — CID 139244157

IUPAC(12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine
SMILESC[C@@]12C3=CCC=C1C1=C(N=CCC1)C1=CCC=C(C=C3)[C@]12C
InChIInChI=1S/C21H21N/c1-20-14-6-3-9-17(20)16-8-5-13-22-19(16)18-10-4-7-15(12-11-14)21(18,20)2/h6-7,9-13H,3-5,8H2,1-2H3/t20-,21-/m1/s1
InChIKeyDPBBFBIRZWIPSK-NHCUHLMSSA-N
MW287.41 g/mol
LogP5.21
Rot. Bonds

About (12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine

(12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine (PubChem CID 139244157) has the molecular formula C21H21N and a molecular weight of 287.41 g/mol. Its IUPAC name is (12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine.

Molecular Properties

Compound Name(12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine
PubChem CID139244157
Molecular FormulaC21H21N
Molecular Weight287.41 g/mol
Exact Mass287.17
IUPAC Name(12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine
SMILESC[C@@]12C3=CCC=C1C1=C(N=CCC1)C1=CCC=C(C=C3)[C@]12C
InChIInChI=1S/C21H21N/c1-20-14-6-3-9-17(20)16-8-5-13-22-19(16)18-10-4-7-15(12-11-14)21(18,20)2/h6-7,9-13H,3-5,8H2,1-2H3/t20-,21-/m1/s1
InChIKeyDPBBFBIRZWIPSK-NHCUHLMSSA-N
XLogP5.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.41
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(12cR,12dS)-12c,12d-dimethyl-11,12-dihydropyreno[5,4-b]pyridine
CID 139244148
(12cR,12dR)-12c,12d-dimethyl-11,12-dihydropyreno[5,4-c]pyridine
CID 139244149
(12cR,12dR)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-c]pyridine
CID 139244160
3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete
CID 67951724
3-Azaheptacyclo[14.6.2.26,9.02,11.05,10.013,23.020,24]hexacosa-1,3,5(10),11,13,15,17,19,21-nonaene
CID 123146491
1-Cyclohexa-1,3-dien-1-yl-1,4,4a,6a,10a,12a-hexahydronaphtho[2,1-f]isoquinoline
CID 123636128
1-[6-Ethyl-4-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline
CID 123796131
8-Tert-butyl-1-cyclohexa-1,3-dien-1-yl-4,4a,6a,10a-tetrahydronaphtho[2,1-f]isoquinoline
CID 123837691
3,6,6-trimethyl-3-nonan-5-yl-4H-cyclohepta[b]pyridine
CID 123857363
1-(4-Tert-butylcyclohexa-1,3-dien-1-yl)-6-chloro-1,4,4a,8a-tetrahydroisoquinoline
CID 123974797
N-(3,4,4a,5,6,8a-hexahydronaphthalen-2-ylmethyl)-1-[5-cyclohex-3-en-1-yl-3-(9,9-dimethyl-1,4,4a,7,8,9a-hexahydrofluoren-1-yl)cyclohexen-1-yl]methanimine
CID 130349310
6-[5-(4-Butyl-1,5-dimethylcyclohexa-2,4-dien-1-yl)hexa-1,5-dien-2-yl]-5-ethyl-3,4-dihydropyridine
CID 139563418

Frequently Asked Questions

What is the IUPAC name of (12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine?
The IUPAC name of (12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine (CID 139244157) is (12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine.
What is the SMILES notation for (12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine?
The canonical SMILES for (12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine is C[C@@]12C3=CCC=C1C1=C(N=CCC1)C1=CCC=C(C=C3)[C@]12C.
What is the InChIKey of (12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine?
The InChIKey is DPBBFBIRZWIPSK-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H21N/c1-20-14-6-3-9-17(20)16-8-5-13-22-19(16)18-10-4-7-15(12-11-14)21(18,20)2/h6-7,9-13H,3-5,8H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of (12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine?
(12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine has a molecular weight of 287.41 g/mol, XLogP of 5.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12cR,12dS)-12c,12d-dimethyl-2,7,11,12-tetrahydropyreno[5,4-b]pyridine is sourced from PubChem (CID 139244157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).