9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

C46H78N6 — CID 140888870

IUPAC9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CNC2C(C1)CNCC2C1CCC(N2C3CCCCC3C3C4C5CCCCC5N(C5CCC(C6CNCC7CCCNC76)CC5)C4CCC32)CC1
InChIInChI=1S/C46H78N6/c1-3-11-39-35(9-1)43-41(51(39)33-17-13-29(14-18-33)37-27-47-25-31-7-5-23-49-45(31)37)21-22-42-44(43)36-10-2-4-12-40(36)52(42)34-19-15-30(16-20-34)38-28-48-26-32-8-6-24-50-46(32)38/h29-50H,1-28H2
InChIKeyICFBTWUCDAMBEH-UHFFFAOYSA-N
MW715.17 g/mol
LogP6.79
Rot. Bonds4

About 9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane

9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888870) has the molecular formula C46H78N6 and a molecular weight of 715.17 g/mol. Its IUPAC name is 9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888870
Molecular FormulaC46H78N6
Molecular Weight715.17 g/mol
Exact Mass714.63
IUPAC Name9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CNC2C(C1)CNCC2C1CCC(N2C3CCCCC3C3C4C5CCCCC5N(C5CCC(C6CNCC7CCCNC76)CC5)C4CCC32)CC1
InChIInChI=1S/C46H78N6/c1-3-11-39-35(9-1)43-41(51(39)33-17-13-29(14-18-33)37-27-47-25-31-7-5-23-49-45(31)37)21-22-42-44(43)36-10-2-4-12-40(36)52(42)34-19-15-30(16-20-34)38-28-48-26-32-8-6-24-50-46(32)38/h29-50H,1-28H2
InChIKeyICFBTWUCDAMBEH-UHFFFAOYSA-N
XLogP6.79
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.17
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane with MolForge

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Related Compounds

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CID 140888826
9-piperidin-4-yl-3-(9-piperidin-4-yl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326888
16-cycloundecyl-2-azabicyclo[7.7.0]hexadecane
CID 137397804
18-[5-(2-azabicyclo[8.7.0]heptadecan-17-yl)cyclooctyl]-2-azabicyclo[8.8.0]octadecane
CID 137398080
3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile
CID 140888642
9-cyclohexyl-7-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indole
CID 118587293
9-(3-cyclohexylcyclohexyl)-3-[9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-(4-cyclohexylcyclohexyl)-3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 161252152
2-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl)-9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 118228717
5-[4-[3,5-bis(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888537
5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane
CID 140888733
9-(3-cyclohexylcyclohexyl)-3-[3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326548
9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[2,3-b]indol-6-amine
CID 140888802

Frequently Asked Questions

What is the IUPAC name of 9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888870) is 9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.
What is the SMILES notation for 9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is C1CNC2C(C1)CNCC2C1CCC(N2C3CCCCC3C3C4C5CCCCC5N(C5CCC(C6CNCC7CCCNC76)CC5)C4CCC32)CC1.
What is the InChIKey of 9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is ICFBTWUCDAMBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78N6/c1-3-11-39-35(9-1)43-41(51(39)33-17-13-29(14-18-33)37-27-47-25-31-7-5-23-49-45(31)37)21-22-42-44(43)36-10-2-4-12-40(36)52(42)34-19-15-30(16-20-34)38-28-48-26-32-8-6-24-50-46(32)38/h29-50H,1-28H2.
What are the key properties of 9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 715.17 g/mol, XLogP of 6.79, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,6-naphthyridin-8-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).