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

C62H106N6 — CID 140888521

IUPAC9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESCC1CC(C2CCC(N3C4CCCCC4C4C5C6CCCCC6N(C6CCC(C7CC(C)C(C8CCNC9CCCNC98)C(C)C7)CC6)C5CCC43)CC2)CC(C)C1C1CCNC2CCCNC21
InChIInChI=1S/C62H106N6/c1-37-33-43(34-38(2)57(37)49-27-31-63-51-13-9-29-65-61(49)51)41-17-21-45(22-18-41)67-53-15-7-5-11-47(53)59-55(67)25-26-56-60(59)48-12-6-8-16-54(48)68(56)46-23-19-42(20-24-46)44-35-39(3)58(40(4)36-44)50-28-32-64-52-14-10-30-66-62(50)52/h37-66H,5-36H2,1-4H3
InChIKeyMJMZVLOXYZNTIP-UHFFFAOYSA-N
MW935.57 g/mol
LogP11.67
Rot. Bonds6

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

9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888521) has the molecular formula C62H106N6 and a molecular weight of 935.57 g/mol. Its IUPAC name is 9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888521
Molecular FormulaC62H106N6
Molecular Weight935.57 g/mol
Exact Mass934.85
IUPAC Name9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESCC1CC(C2CCC(N3C4CCCCC4C4C5C6CCCCC6N(C6CCC(C7CC(C)C(C8CCNC9CCCNC98)C(C)C7)CC6)C5CCC43)CC2)CC(C)C1C1CCNC2CCCNC21
InChIInChI=1S/C62H106N6/c1-37-33-43(34-38(2)57(37)49-27-31-63-51-13-9-29-65-61(49)51)41-17-21-45(22-18-41)67-53-15-7-5-11-47(53)59-55(67)25-26-56-60(59)48-12-6-8-16-54(48)68(56)46-23-19-42(20-24-46)44-35-39(3)58(40(4)36-44)50-28-32-64-52-14-10-30-66-62(50)52/h37-66H,5-36H2,1-4H3
InChIKeyMJMZVLOXYZNTIP-UHFFFAOYSA-N
XLogP11.67
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.57
LogP ≤ 511.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]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[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888521) is 9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.
What is the SMILES notation for 9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is CC1CC(C2CCC(N3C4CCCCC4C4C5C6CCCCC6N(C6CCC(C7CC(C)C(C8CCNC9CCCNC98)C(C)C7)CC6)C5CCC43)CC2)CC(C)C1C1CCNC2CCCNC21.
What is the InChIKey of 9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is MJMZVLOXYZNTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H106N6/c1-37-33-43(34-38(2)57(37)49-27-31-63-51-13-9-29-65-61(49)51)41-17-21-45(22-18-41)67-53-15-7-5-11-47(53)59-55(67)25-26-56-60(59)48-12-6-8-16-54(48)68(56)46-23-19-42(20-24-46)44-35-39(3)58(40(4)36-44)50-28-32-64-52-14-10-30-66-62(50)52/h37-66H,5-36H2,1-4H3.
What are the key properties of 9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 935.57 g/mol, XLogP of 11.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis[4-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-3,5-dimethylcyclohexyl]cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).