3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C40H68N4 — CID 140888595

IUPAC3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESC1CCC(C2CC(N3C4CCCCC4C4CC(N5C6CCCCC6C6CCCCC65)CCC43)NC(C3CCCCC3)N2)CC1
InChIInChI=1S/C40H68N4/c1-3-13-27(14-4-1)34-26-39(42-40(41-34)28-15-5-2-6-16-28)44-37-22-12-9-19-32(37)33-25-29(23-24-38(33)44)43-35-20-10-7-17-30(35)31-18-8-11-21-36(31)43/h27-42H,1-26H2
InChIKeyBBMMFIFFSYPNTP-UHFFFAOYSA-N
MW605.01 g/mol
LogP8.60
Rot. Bonds4

About 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 140888595) has the molecular formula C40H68N4 and a molecular weight of 605.01 g/mol. Its IUPAC name is 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

Compound Name3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
PubChem CID140888595
Molecular FormulaC40H68N4
Molecular Weight605.01 g/mol
Exact Mass604.54
IUPAC Name3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESC1CCC(C2CC(N3C4CCCCC4C4CC(N5C6CCCCC6C6CCCCC65)CCC43)NC(C3CCCCC3)N2)CC1
InChIInChI=1S/C40H68N4/c1-3-13-27(14-4-1)34-26-39(42-40(41-34)28-15-5-2-6-16-28)44-37-22-12-9-19-32(37)33-25-29(23-24-38(33)44)43-35-20-10-7-17-30(35)31-18-8-11-21-36(31)43/h27-42H,1-26H2
InChIKeyBBMMFIFFSYPNTP-UHFFFAOYSA-N
XLogP8.60
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The IUPAC name of 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 140888595) is 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.
What is the SMILES notation for 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The canonical SMILES for 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is C1CCC(C2CC(N3C4CCCCC4C4CC(N5C6CCCCC6C6CCCCC65)CCC43)NC(C3CCCCC3)N2)CC1.
What is the InChIKey of 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The InChIKey is BBMMFIFFSYPNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H68N4/c1-3-13-27(14-4-1)34-26-39(42-40(41-34)28-15-5-2-6-16-28)44-37-22-12-9-19-32(37)33-25-29(23-24-38(33)44)43-35-20-10-7-17-30(35)31-18-8-11-21-36(31)43/h27-42H,1-26H2.
What are the key properties of 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 605.01 g/mol, XLogP of 8.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-(2,6-dicyclohexyl-1,3-diazinan-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 140888595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).