6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C40H69N5 — CID 140888651

IUPAC6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESCC1CCCC2C3CC(C4CN(C5CCC(C6CCNC7CCCNC76)CC5)C5CCNCC45)CCC3N(C3CCCCC3)C12
InChIInChI=1S/C40H69N5/c1-26-7-5-10-32-33-23-28(14-17-38(33)45(40(26)32)30-8-3-2-4-9-30)35-25-44(37-19-21-41-24-34(35)37)29-15-12-27(13-16-29)31-18-22-42-36-11-6-20-43-39(31)36/h26-43H,2-25H2,1H3
InChIKeyKXDBGRSTJSCYGY-UHFFFAOYSA-N
MW620.03 g/mol
LogP6.42
Rot. Bonds4

About 6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 140888651) has the molecular formula C40H69N5 and a molecular weight of 620.03 g/mol. Its IUPAC name is 6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

Compound Name6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
PubChem CID140888651
Molecular FormulaC40H69N5
Molecular Weight620.03 g/mol
Exact Mass619.56
IUPAC Name6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESCC1CCCC2C3CC(C4CN(C5CCC(C6CCNC7CCCNC76)CC5)C5CCNCC45)CCC3N(C3CCCCC3)C12
InChIInChI=1S/C40H69N5/c1-26-7-5-10-32-33-23-28(14-17-38(33)45(40(26)32)30-8-3-2-4-9-30)35-25-44(37-19-21-41-24-34(35)37)29-15-12-27(13-16-29)31-18-22-42-36-11-6-20-43-39(31)36/h26-43H,2-25H2,1H3
InChIKeyKXDBGRSTJSCYGY-UHFFFAOYSA-N
XLogP6.42
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.03
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-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 6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The IUPAC name of 6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 140888651) is 6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.
What is the SMILES notation for 6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The canonical SMILES for 6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is CC1CCCC2C3CC(C4CN(C5CCC(C6CCNC7CCCNC76)CC5)C5CCNCC45)CCC3N(C3CCCCC3)C12.
What is the InChIKey of 6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The InChIKey is KXDBGRSTJSCYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H69N5/c1-26-7-5-10-32-33-23-28(14-17-38(33)45(40(26)32)30-8-3-2-4-9-30)35-25-44(37-19-21-41-24-34(35)37)29-15-12-27(13-16-29)31-18-22-42-36-11-6-20-43-39(31)36/h26-43H,2-25H2,1H3.
What are the key properties of 6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 620.03 g/mol, XLogP of 6.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]-9-cyclohexyl-1-methyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 140888651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).