(5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

C27H29N2+ — CID 7464007

IUPAC(5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCC[NH+](Cc2ccc4ccccc4c2)[C@H]3CCC1
InChIInChI=1S/C27H28N2/c1-19-10-13-25-24(16-19)23-8-4-9-26-27(23)29(25)15-5-14-28(26)18-20-11-12-21-6-2-3-7-22(21)17-20/h2-3,6-7,10-13,16-17,26H,4-5,8-9,14-15,18H2,1H3/p+1/t26-/m0/s1
InChIKeySBUWIXOOCSFQCW-SANMLTNESA-O
MW381.54 g/mol
LogP4.97
Rot. Bonds2

About (5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

(5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (PubChem CID 7464007) has the molecular formula C27H29N2+ and a molecular weight of 381.54 g/mol. Its IUPAC name is (5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.

Molecular Properties

Compound Name(5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
PubChem CID7464007
Molecular FormulaC27H29N2+
Molecular Weight381.54 g/mol
Exact Mass381.23
IUPAC Name(5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCC[NH+](Cc2ccc4ccccc4c2)[C@H]3CCC1
InChIInChI=1S/C27H28N2/c1-19-10-13-25-24(16-19)23-8-4-9-26-27(23)29(25)15-5-14-28(26)18-20-11-12-21-6-2-3-7-22(21)17-20/h2-3,6-7,10-13,16-17,26H,4-5,8-9,14-15,18H2,1H3/p+1/t26-/m0/s1
InChIKeySBUWIXOOCSFQCW-SANMLTNESA-O
XLogP4.97
TPSA9.37 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-4-[[(5S)-14-methyl-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraen-6-yl]methyl]phenol
CID 7464016
(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 7463969
(2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 7069242
(5R)-4-benzyl-12-(methoxymethyl)-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7047484
1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate
CID 44656021
diethyl-[(2R)-2-hydroxy-3-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propyl]azanium
CID 11861198
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[(5S)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide
CID 7376250
(5S)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350053
(5R)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350055
(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 827442
N-[1-(4-bromophenyl)-2-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethenyl]hydroxylamine
CID 11862488
14-methyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867898

Frequently Asked Questions

What is the IUPAC name of (5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The IUPAC name of (5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (CID 7464007) is (5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.
What is the SMILES notation for (5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The canonical SMILES for (5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is Cc1ccc2c(c1)c1c3n2CCC[NH+](Cc2ccc4ccccc4c2)[C@H]3CCC1.
What is the InChIKey of (5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The InChIKey is SBUWIXOOCSFQCW-SANMLTNESA-O. The full InChI is InChI=1S/C27H28N2/c1-19-10-13-25-24(16-19)23-8-4-9-26-27(23)29(25)15-5-14-28(26)18-20-11-12-21-6-2-3-7-22(21)17-20/h2-3,6-7,10-13,16-17,26H,4-5,8-9,14-15,18H2,1H3/p+1/t26-/m0/s1.
What are the key properties of (5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
(5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene has a molecular weight of 381.54 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-14-methyl-6-(naphthalen-2-ylmethyl)-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is sourced from PubChem (CID 7464007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).