6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene

C33H46Cl2N2 — CID 622247

IUPAC6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene
SMILESCC(C)CCCC(C)C1CCC2C3CCC4c5nc6cc(Cl)c(Cl)cc6nc5CCC4(C)C3CCC12C
InChIInChI=1S/C33H46Cl2N2/c1-19(2)7-6-8-20(3)22-11-12-23-21-9-10-25-31-28(36-29-17-26(34)27(35)18-30(29)37-31)14-16-33(25,5)24(21)13-15-32(22,23)4/h17-25H,6-16H2,1-5H3
InChIKeyAJMQZNXDRGKTQQ-UHFFFAOYSA-N
MW541.65 g/mol
LogP10.29
Rot. Bonds5

About 6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene

6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene (PubChem CID 622247) has the molecular formula C33H46Cl2N2 and a molecular weight of 541.65 g/mol. Its IUPAC name is 6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene.

Molecular Properties

Compound Name6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene
PubChem CID622247
Molecular FormulaC33H46Cl2N2
Molecular Weight541.65 g/mol
Exact Mass540.30
IUPAC Name6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene
SMILESCC(C)CCCC(C)C1CCC2C3CCC4c5nc6cc(Cl)c(Cl)cc6nc5CCC4(C)C3CCC12C
InChIInChI=1S/C33H46Cl2N2/c1-19(2)7-6-8-20(3)22-11-12-23-21-9-10-25-31-28(36-29-17-26(34)27(35)18-30(29)37-31)14-16-33(25,5)24(21)13-15-32(22,23)4/h17-25H,6-16H2,1-5H3
InChIKeyAJMQZNXDRGKTQQ-UHFFFAOYSA-N
XLogP10.29
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene with MolForge

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Related Compounds

(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
(5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-methylidene-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10000951
(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162850105
(3R,5S)-3-chloro-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 2780732
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(4S,5R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 45044284
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]isoselenochromene
CID 14541623
(3R,8S,9R,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 131632507
2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]acetaldehyde
CID 71399249
10a-ethenyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one
CID 537163

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene?
The IUPAC name of 6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene (CID 622247) is 6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene.
What is the SMILES notation for 6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene?
The canonical SMILES for 6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene is CC(C)CCCC(C)C1CCC2C3CCC4c5nc6cc(Cl)c(Cl)cc6nc5CCC4(C)C3CCC12C.
What is the InChIKey of 6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene?
The InChIKey is AJMQZNXDRGKTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46Cl2N2/c1-19(2)7-6-8-20(3)22-11-12-23-21-9-10-25-31-28(36-29-17-26(34)27(35)18-30(29)37-31)14-16-33(25,5)24(21)13-15-32(22,23)4/h17-25H,6-16H2,1-5H3.
What are the key properties of 6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene?
6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene has a molecular weight of 541.65 g/mol, XLogP of 10.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-14,18-dimethyl-19-(6-methylheptan-2-yl)-3,10-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-2,4,6,8,10-pentaene is sourced from PubChem (CID 622247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).