1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene

C31H49N — CID 634847

IUPAC1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
SMILESCc1ccnc2c1CC1(C)C(CCC3C1CCC1(C)C(C(C)CCCC(C)C)CCC31)C2
InChIInChI=1S/C31H49N/c1-20(2)8-7-9-22(4)26-12-13-27-24-11-10-23-18-29-25(21(3)15-17-32-29)19-31(23,6)28(24)14-16-30(26,27)5/h15,17,20,22-24,26-28H,7-14,16,18-19H2,1-6H3
InChIKeyKXLMMZRPTFEXFQ-UHFFFAOYSA-N
MW435.74 g/mol
LogP8.43
Rot. Bonds5

About 1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene

1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene (PubChem CID 634847) has the molecular formula C31H49N and a molecular weight of 435.74 g/mol. Its IUPAC name is 1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene.

Molecular Properties

Compound Name1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
PubChem CID634847
Molecular FormulaC31H49N
Molecular Weight435.74 g/mol
Exact Mass435.39
IUPAC Name1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
SMILESCc1ccnc2c1CC1(C)C(CCC3C1CCC1(C)C(C(C)CCCC(C)C)CCC31)C2
InChIInChI=1S/C31H49N/c1-20(2)8-7-9-22(4)26-12-13-27-24-11-10-23-18-29-25(21(3)15-17-32-29)19-31(23,6)28(24)14-16-30(26,27)5/h15,17,20,22-24,26-28H,7-14,16,18-19H2,1-6H3
InChIKeyKXLMMZRPTFEXFQ-UHFFFAOYSA-N
XLogP8.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.74
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,11,22-trimethyl-21-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.017,25.018,22]pentacosa-3(12),4,6,8,10-pentaene
CID 635514
(3S,4S,7R,8R,11S,12R,15S)-3,7-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,21-diazaheptacyclo[15.12.0.03,15.04,12.07,11.019,28.020,25]nonacosa-1(17),18,20(25),21,23,26,28-heptaene
CID 11800181
(1S,2S,5R,6R,9S,10R,13R)-1,5,20-trimethyl-6-[(2R)-6-methylheptan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
CID 101278582
(4R,7S,8S,11R,12R,15S,16R,23S,24S,27R,28R,31S,32R,35S)-12,16,23,27-tetramethyl-11,28-bis[(2R)-6-methylheptan-2-yl]-2,20-diazanonacyclo[19.15.0.03,19.04,16.07,15.08,12.023,35.024,32.027,31]hexatriaconta-1,3(19),20-triene
CID 100933299
(1R,2S,10S,13S,14R,17S,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxido-6-oxa-7-aza-5-azoniapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4,7-diene
CID 93232963
(1R,2S,8S,11S,12S,15S,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane-4,6-dione
CID 98520062
(1S,2S,5R,6R,9S,10R,13S)-17,19-diamino-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]pentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15(20),16,18-triene-16,18-dicarbonitrile
CID 11272003
(1S,2S,5R,9S,10S,13S)-1,5-dimethyl-6-[(2R)-6-methylheptan-2-yl]-16,17-dipropyl-18-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene
CID 102100356
(5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene
CID 99571098
(2Z,5S,8R,9S,10S,13R,14S,17R)-2-[hydroxy(phenyl)methylidene]-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99566091
(1S,2R,5R,6R,9S,10S,13S)-1,5-dimethyl-6-[(2S)-6-methylheptan-2-yl]-20-propan-2-yl-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraene
CID 11944784
14,18-dimethyl-19-(6-methylheptan-2-yl)hexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-3(12),4,6,8,10-pentaen-10-amine
CID 635523

Frequently Asked Questions

What is the IUPAC name of 1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene?
The IUPAC name of 1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene (CID 634847) is 1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene.
What is the SMILES notation for 1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene?
The canonical SMILES for 1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene is Cc1ccnc2c1CC1(C)C(CCC3C1CCC1(C)C(C(C)CCCC(C)C)CCC31)C2.
What is the InChIKey of 1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene?
The InChIKey is KXLMMZRPTFEXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N/c1-20(2)8-7-9-22(4)26-12-13-27-24-11-10-23-18-29-25(21(3)15-17-32-29)19-31(23,6)28(24)14-16-30(26,27)5/h15,17,20,22-24,26-28H,7-14,16,18-19H2,1-6H3.
What are the key properties of 1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene?
1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene has a molecular weight of 435.74 g/mol, XLogP of 8.43, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,19-trimethyl-6-(6-methylheptan-2-yl)-16-azapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-triene is sourced from PubChem (CID 634847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).