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

C34H58N6 — CID 140888641

IUPAC9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CNC2C(C1)NCCC2N1C2CCCCC2C2C3C4CCCCC4N(C4CCNC5CCCNC54)C3CCC21
InChIInChI=1S/C34H58N6/c1-3-11-25-21(7-1)31-27(39(25)29-15-19-35-23-9-5-17-37-33(23)29)13-14-28-32(31)22-8-2-4-12-26(22)40(28)30-16-20-36-24-10-6-18-38-34(24)30/h21-38H,1-20H2
InChIKeyCPICOELPLARBNV-UHFFFAOYSA-N
MW550.88 g/mol
LogP3.46
Rot. Bonds2

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

9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (PubChem CID 140888641) has the molecular formula C34H58N6 and a molecular weight of 550.88 g/mol. Its IUPAC name is 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.

Molecular Properties

Compound Name9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
PubChem CID140888641
Molecular FormulaC34H58N6
Molecular Weight550.88 g/mol
Exact Mass550.47
IUPAC Name9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
SMILESC1CNC2C(C1)NCCC2N1C2CCCCC2C2C3C4CCCCC4N(C4CCNC5CCCNC54)C3CCC21
InChIInChI=1S/C34H58N6/c1-3-11-25-21(7-1)31-27(39(25)29-15-19-35-23-9-5-17-37-33(23)29)13-14-28-32(31)22-8-2-4-12-26(22)40(28)30-16-20-36-24-10-6-18-38-34(24)30/h21-38H,1-20H2
InChIKeyCPICOELPLARBNV-UHFFFAOYSA-N
XLogP3.46
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.88
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-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(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The IUPAC name of 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane (CID 140888641) is 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane.
What is the SMILES notation for 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The canonical SMILES for 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is C1CNC2C(C1)NCCC2N1C2CCCCC2C2C3C4CCCCC4N(C4CCNC5CCCNC54)C3CCC21.
What is the InChIKey of 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
The InChIKey is CPICOELPLARBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N6/c1-3-11-25-21(7-1)31-27(39(25)29-15-19-35-23-9-5-17-37-33(23)29)13-14-28-32(31)22-8-2-4-12-26(22)40(28)30-16-20-36-24-10-6-18-38-34(24)30/h21-38H,1-20H2.
What are the key properties of 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane?
9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane has a molecular weight of 550.88 g/mol, XLogP of 3.46, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14-bis(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane is sourced from PubChem (CID 140888641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).