13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene

C33H40N4O2 — CID 10256279

IUPAC13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene
SMILESCc1c2c(nc3ccc(OCCN4CCCCC4)cc13)-c1cc3cc(OCCN4CCCCC4)ccc3n1C2
InChIInChI=1S/C33H40N4O2/c1-24-28-22-27(39-19-17-36-14-6-3-7-15-36)8-10-30(28)34-33-29(24)23-37-31-11-9-26(20-25(31)21-32(33)37)38-18-16-35-12-4-2-5-13-35/h8-11,20-22H,2-7,12-19,23H2,1H3
InChIKeyNRGOBBDGCTZYDJ-UHFFFAOYSA-N
MW524.71 g/mol
LogP6.26
Rot. Bonds8

About 13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene

13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene (PubChem CID 10256279) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene.

Molecular Properties

Compound Name13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene
PubChem CID10256279
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Name13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene
SMILESCc1c2c(nc3ccc(OCCN4CCCCC4)cc13)-c1cc3cc(OCCN4CCCCC4)ccc3n1C2
InChIInChI=1S/C33H40N4O2/c1-24-28-22-27(39-19-17-36-14-6-3-7-15-36)8-10-30(28)34-33-29(24)23-37-31-11-9-26(20-25(31)21-32(33)37)38-18-16-35-12-4-2-5-13-35/h8-11,20-22H,2-7,12-19,23H2,1H3
InChIKeyNRGOBBDGCTZYDJ-UHFFFAOYSA-N
XLogP6.26
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene?
The IUPAC name of 13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene (CID 10256279) is 13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene.
What is the SMILES notation for 13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene?
The canonical SMILES for 13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene is Cc1c2c(nc3ccc(OCCN4CCCCC4)cc13)-c1cc3cc(OCCN4CCCCC4)ccc3n1C2.
What is the InChIKey of 13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene?
The InChIKey is NRGOBBDGCTZYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-24-28-22-27(39-19-17-36-14-6-3-7-15-36)8-10-30(28)34-33-29(24)23-37-31-11-9-26(20-25(31)21-32(33)37)38-18-16-35-12-4-2-5-13-35/h8-11,20-22H,2-7,12-19,23H2,1H3.
What are the key properties of 13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene?
13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene has a molecular weight of 524.71 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-6,16-bis(2-piperidin-1-ylethoxy)-10,20-diazapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(12),2,4(9),5,7,13,15,17,19-nonaene is sourced from PubChem (CID 10256279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).