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

C62H106N10 — CID 140888637

IUPAC9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CNC2NCCC(C3CC(C4CCNC5NCCCC54)CC(N4C5CCCCC5C5C6C7CCCCC7N(C7CC(C8CCNC9NCCCC98)CC(C8CCNC9NCCCC98)C7)C6CCC54)C3)C2C1
InChIInChI=1S/C62H106N10/c1-3-15-53-51(9-1)57-55(71(53)41-33-37(43-19-27-67-59-47(43)11-5-23-63-59)31-38(34-41)44-20-28-68-60-48(44)12-6-24-64-60)17-18-56-58(57)52-10-2-4-16-54(52)72(56)42-35-39(45-21-29-69-61-49(45)13-7-25-65-61)32-40(36-42)46-22-30-70-62-50(46)14-8-26-66-62/h37-70H,1-36H2
InChIKeyRFQKKDZEMZWZOQ-UHFFFAOYSA-N
MW991.60 g/mol
LogP7.81
Rot. Bonds6

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

9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888637) has the molecular formula C62H106N10 and a molecular weight of 991.60 g/mol. Its IUPAC name is 9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888637
Molecular FormulaC62H106N10
Molecular Weight991.60 g/mol
Exact Mass990.86
IUPAC Name9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CNC2NCCC(C3CC(C4CCNC5NCCCC54)CC(N4C5CCCCC5C5C6C7CCCCC7N(C7CC(C8CCNC9NCCCC98)CC(C8CCNC9NCCCC98)C7)C6CCC54)C3)C2C1
InChIInChI=1S/C62H106N10/c1-3-15-53-51(9-1)57-55(71(53)41-33-37(43-19-27-67-59-47(43)11-5-23-63-59)31-38(34-41)44-20-28-68-60-48(44)12-6-24-64-60)17-18-56-58(57)52-10-2-4-16-54(52)72(56)42-35-39(45-21-29-69-61-49(45)13-7-25-65-61)32-40(36-42)46-22-30-70-62-50(46)14-8-26-66-62/h37-70H,1-36H2
InChIKeyRFQKKDZEMZWZOQ-UHFFFAOYSA-N
XLogP7.81
TPSA102.72 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.60
LogP ≤ 57.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)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(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888637) is 9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)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(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is C1CNC2NCCC(C3CC(C4CCNC5NCCCC54)CC(N4C5CCCCC5C5C6C7CCCCC7N(C7CC(C8CCNC9NCCCC98)CC(C8CCNC9NCCCC98)C7)C6CCC54)C3)C2C1.
What is the InChIKey of 9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is RFQKKDZEMZWZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H106N10/c1-3-15-53-51(9-1)57-55(71(53)41-33-37(43-19-27-67-59-47(43)11-5-23-63-59)31-38(34-41)44-20-28-68-60-48(44)12-6-24-64-60)17-18-56-58(57)52-10-2-4-16-54(52)72(56)42-35-39(45-21-29-69-61-49(45)13-7-25-65-61)32-40(36-42)46-22-30-70-62-50(46)14-8-26-66-62/h37-70H,1-36H2.
What are the key properties of 9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis[3,5-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 991.60 g/mol, XLogP of 7.81, 6 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(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).