3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide

C22H35N5O — CID 154485905

IUPAC3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
SMILESNC(=O)C1=CN2CC3NCC4CCCC(CCN5CCCC5)C4N3CC2=CC1
InChIInChI=1S/C22H35N5O/c23-22(28)18-6-7-19-14-27-20(15-26(19)13-18)24-12-17-5-3-4-16(21(17)27)8-11-25-9-1-2-10-25/h7,13,16-17,20-21,24H,1-6,8-12,14-15H2,(H2,23,28)
InChIKeyUXIOMMQSSGVZQD-UHFFFAOYSA-N
MW385.56 g/mol
LogP1.46
Rot. Bonds4

About 3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide

3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide (PubChem CID 154485905) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide.

Molecular Properties

Compound Name3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
PubChem CID154485905
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide
SMILESNC(=O)C1=CN2CC3NCC4CCCC(CCN5CCCC5)C4N3CC2=CC1
InChIInChI=1S/C22H35N5O/c23-22(28)18-6-7-19-14-27-20(15-26(19)13-18)24-12-17-5-3-4-16(21(17)27)8-11-25-9-1-2-10-25/h7,13,16-17,20-21,24H,1-6,8-12,14-15H2,(H2,23,28)
InChIKeyUXIOMMQSSGVZQD-UHFFFAOYSA-N
XLogP1.46
TPSA64.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The IUPAC name of 3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide (CID 154485905) is 3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide.
What is the SMILES notation for 3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The canonical SMILES for 3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide is NC(=O)C1=CN2CC3NCC4CCCC(CCN5CCCC5)C4N3CC2=CC1.
What is the InChIKey of 3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
The InChIKey is UXIOMMQSSGVZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c23-22(28)18-6-7-19-14-27-20(15-26(19)13-18)24-12-17-5-3-4-16(21(17)27)8-11-25-9-1-2-10-25/h7,13,16-17,20-21,24H,1-6,8-12,14-15H2,(H2,23,28).
What are the key properties of 3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide?
3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide has a molecular weight of 385.56 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrrolidin-1-ylethyl)-1,9,12-triazatetracyclo[8.8.0.02,7.012,17]octadeca-13,16-diene-14-carboxamide is sourced from PubChem (CID 154485905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).