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

C64H110N6 — CID 140888557

IUPAC9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESCC1CC(C)C(N2C3CCCCC3C3C4C5CCCCC5N(C5C(C)CC(C)C(C6CCC(C7CCNC8CCCNC87)CC6)C5C)C4CCC32)C(C)C1C1CCC(C2CCNC3CCCNC32)CC1
InChIInChI=1S/C64H110N6/c1-37-35-39(3)63(41(5)57(37)45-23-19-43(20-24-45)47-29-33-65-51-15-11-31-67-61(47)51)69-53-17-9-7-13-49(53)59-55(69)27-28-56-60(59)50-14-8-10-18-54(50)70(56)64-40(4)36-38(2)58(42(64)6)46-25-21-44(22-26-46)48-30-34-66-52-16-12-32-68-62(48)52/h37-68H,7-36H2,1-6H3
InChIKeySWQADABAIBEOTK-UHFFFAOYSA-N
MW963.63 g/mol
LogP12.17
Rot. Bonds6

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

9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888557) has the molecular formula C64H110N6 and a molecular weight of 963.63 g/mol. Its IUPAC name is 9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888557
Molecular FormulaC64H110N6
Molecular Weight963.63 g/mol
Exact Mass962.88
IUPAC Name9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESCC1CC(C)C(N2C3CCCCC3C3C4C5CCCCC5N(C5C(C)CC(C)C(C6CCC(C7CCNC8CCCNC87)CC6)C5C)C4CCC32)C(C)C1C1CCC(C2CCNC3CCCNC32)CC1
InChIInChI=1S/C64H110N6/c1-37-35-39(3)63(41(5)57(37)45-23-19-43(20-24-45)47-29-33-65-51-15-11-31-67-61(47)51)69-53-17-9-7-13-49(53)59-55(69)27-28-56-60(59)50-14-8-10-18-54(50)70(56)64-40(4)36-38(2)58(42(64)6)46-25-21-44(22-26-46)48-30-34-66-52-16-12-32-68-62(48)52/h37-68H,7-36H2,1-6H3
InChIKeySWQADABAIBEOTK-UHFFFAOYSA-N
XLogP12.17
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.63
LogP ≤ 512.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-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-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888557) is 9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.
What is the SMILES notation for 9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is CC1CC(C)C(N2C3CCCCC3C3C4C5CCCCC5N(C5C(C)CC(C)C(C6CCC(C7CCNC8CCCNC87)CC6)C5C)C4CCC32)C(C)C1C1CCC(C2CCNC3CCCNC32)CC1.
What is the InChIKey of 9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is SWQADABAIBEOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H110N6/c1-37-35-39(3)63(41(5)57(37)45-23-19-43(20-24-45)47-29-33-65-51-15-11-31-67-61(47)51)69-53-17-9-7-13-49(53)59-55(69)27-28-56-60(59)50-14-8-10-18-54(50)70(56)64-40(4)36-38(2)58(42(64)6)46-25-21-44(22-26-46)48-30-34-66-52-16-12-32-68-62(48)52/h37-68H,7-36H2,1-6H3.
What are the key properties of 9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 963.63 g/mol, XLogP of 12.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis[3-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-2,4,6-trimethylcyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).