N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine

C22H29N3 — CID 162644770

IUPACN-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine
SMILESCCNCC1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIInChI=1S/C22H29N3/c1-3-22-11-7-12-24-13-10-18-17-8-5-6-9-19(17)25(20(18)21(22)24)16(14-22)15-23-4-2/h5-6,8-9,14,21,23H,3-4,7,10-13,15H2,1-2H3/t21-,22+/m1/s1
InChIKeyLFMKZZTZMYKBLE-YADHBBJMSA-N
MW335.50 g/mol
LogP4.19
Rot. Bonds4

About N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine

N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine (PubChem CID 162644770) has the molecular formula C22H29N3 and a molecular weight of 335.50 g/mol. Its IUPAC name is N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine
PubChem CID162644770
Molecular FormulaC22H29N3
Molecular Weight335.50 g/mol
Exact Mass335.24
IUPAC NameN-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine
SMILESCCNCC1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32
InChIInChI=1S/C22H29N3/c1-3-22-11-7-12-24-13-10-18-17-8-5-6-9-19(17)25(20(18)21(22)24)16(14-22)15-23-4-2/h5-6,8-9,14,21,23H,3-4,7,10-13,15H2,1-2H3/t21-,22+/m1/s1
InChIKeyLFMKZZTZMYKBLE-YADHBBJMSA-N
XLogP4.19
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine?
The IUPAC name of N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine (CID 162644770) is N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine.
What is the SMILES notation for N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine?
The canonical SMILES for N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine is CCNCC1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32.
What is the InChIKey of N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine?
The InChIKey is LFMKZZTZMYKBLE-YADHBBJMSA-N. The full InChI is InChI=1S/C22H29N3/c1-3-22-11-7-12-24-13-10-18-17-8-5-6-9-19(17)25(20(18)21(22)24)16(14-22)15-23-4-2/h5-6,8-9,14,21,23H,3-4,7,10-13,15H2,1-2H3/t21-,22+/m1/s1.
What are the key properties of N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine?
N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine has a molecular weight of 335.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaen-17-yl]methyl]ethanamine is sourced from PubChem (CID 162644770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).