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

C86H146N10 — CID 140888568

IUPAC9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC2C(C1)C1C3C4CCCCC4N(C4CC(C5CCC(C6CCC7CCNCC7N6)CC5)CC(C5CCC(C6CCC7CCNCC7N6)CC5)C4)C3CCC1N2C1CC(C2CCC(C3CCC4CCNCC4N3)CC2)CC(C2CCC(C3CCC4CCNCC4N3)CC2)C1
InChIInChI=1S/C86H146N10/c1-3-7-81-71(5-1)85-83(95(81)69-45-65(53-9-17-57(18-10-53)73-29-25-61-35-39-87-49-77(61)91-73)43-66(46-69)54-11-19-58(20-12-54)74-30-26-62-36-40-88-50-78(62)92-74)33-34-84-86(85)72-6-2-4-8-82(72)96(84)70-47-67(55-13-21-59(22-14-55)75-31-27-63-37-41-89-51-79(63)93-75)44-68(48-70)56-15-23-60(24-16-56)76-32-28-64-38-42-90-52-80(64)94-76/h53-94H,1-52H2
InChIKeyAPLCGLFVLYQJAW-UHFFFAOYSA-N
MW1320.18 g/mol
LogP14.21
Rot. Bonds10

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

9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888568) has the molecular formula C86H146N10 and a molecular weight of 1320.18 g/mol. Its IUPAC name is 9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888568
Molecular FormulaC86H146N10
Molecular Weight1320.18 g/mol
Exact Mass1319.17
IUPAC Name9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CCC2C(C1)C1C3C4CCCCC4N(C4CC(C5CCC(C6CCC7CCNCC7N6)CC5)CC(C5CCC(C6CCC7CCNCC7N6)CC5)C4)C3CCC1N2C1CC(C2CCC(C3CCC4CCNCC4N3)CC2)CC(C2CCC(C3CCC4CCNCC4N3)CC2)C1
InChIInChI=1S/C86H146N10/c1-3-7-81-71(5-1)85-83(95(81)69-45-65(53-9-17-57(18-10-53)73-29-25-61-35-39-87-49-77(61)91-73)43-66(46-69)54-11-19-58(20-12-54)74-30-26-62-36-40-88-50-78(62)92-74)33-34-84-86(85)72-6-2-4-8-82(72)96(84)70-47-67(55-13-21-59(22-14-55)75-31-27-63-37-41-89-51-79(63)93-75)44-68(48-70)56-15-23-60(24-16-56)76-32-28-64-38-42-90-52-80(64)94-76/h53-94H,1-52H2
InChIKeyAPLCGLFVLYQJAW-UHFFFAOYSA-N
XLogP14.21
TPSA102.72 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.18
LogP ≤ 514.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888568) is 9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.
What is the SMILES notation for 9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is C1CCC2C(C1)C1C3C4CCCCC4N(C4CC(C5CCC(C6CCC7CCNCC7N6)CC5)CC(C5CCC(C6CCC7CCNCC7N6)CC5)C4)C3CCC1N2C1CC(C2CCC(C3CCC4CCNCC4N3)CC2)CC(C2CCC(C3CCC4CCNCC4N3)CC2)C1.
What is the InChIKey of 9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is APLCGLFVLYQJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H146N10/c1-3-7-81-71(5-1)85-83(95(81)69-45-65(53-9-17-57(18-10-53)73-29-25-61-35-39-87-49-77(61)91-73)43-66(46-69)54-11-19-58(20-12-54)74-30-26-62-36-40-88-50-78(62)92-74)33-34-84-86(85)72-6-2-4-8-82(72)96(84)70-47-67(55-13-21-59(22-14-55)75-31-27-63-37-41-89-51-79(63)93-75)44-68(48-70)56-15-23-60(24-16-56)76-32-28-64-38-42-90-52-80(64)94-76/h53-94H,1-52H2.
What are the key properties of 9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 1320.18 g/mol, XLogP of 14.21, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis[3,5-bis[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,7-naphthyridin-2-yl)cyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).