N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide

C25H29ClN2O2 — CID 57202750

IUPACN-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC1CCCCN1C[C@@]12C[C@@H](c3ccccc31)c1ccc(Cl)cc12
InChIInChI=1S/C25H29ClN2O2/c1-2-30-15-24(29)27-23-9-5-6-12-28(23)16-25-14-20(18-7-3-4-8-21(18)25)19-11-10-17(26)13-22(19)25/h3-4,7-8,10-11,13,20,23H,2,5-6,9,12,14-16H2,1H3,(H,27,29)/t20-,23?,25-/m0/s1
InChIKeyDHNTXZLDGJNWMK-XTBBCBASSA-N
MW424.97 g/mol
LogP4.44
Rot. Bonds6

About N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide

N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide (PubChem CID 57202750) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide
PubChem CID57202750
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC NameN-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide
SMILESCCOCC(=O)NC1CCCCN1C[C@@]12C[C@@H](c3ccccc31)c1ccc(Cl)cc12
InChIInChI=1S/C25H29ClN2O2/c1-2-30-15-24(29)27-23-9-5-6-12-28(23)16-25-14-20(18-7-3-4-8-21(18)25)19-11-10-17(26)13-22(19)25/h3-4,7-8,10-11,13,20,23H,2,5-6,9,12,14-16H2,1H3,(H,27,29)/t20-,23?,25-/m0/s1
InChIKeyDHNTXZLDGJNWMK-XTBBCBASSA-N
XLogP4.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide?
The IUPAC name of N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide (CID 57202750) is N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide.
What is the SMILES notation for N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide?
The canonical SMILES for N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide is CCOCC(=O)NC1CCCCN1C[C@@]12C[C@@H](c3ccccc31)c1ccc(Cl)cc12.
What is the InChIKey of N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide?
The InChIKey is DHNTXZLDGJNWMK-XTBBCBASSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-2-30-15-24(29)27-23-9-5-6-12-28(23)16-25-14-20(18-7-3-4-8-21(18)25)19-11-10-17(26)13-22(19)25/h3-4,7-8,10-11,13,20,23H,2,5-6,9,12,14-16H2,1H3,(H,27,29)/t20-,23?,25-/m0/s1.
What are the key properties of N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide?
N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide has a molecular weight of 424.97 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(1S,8S)-4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl]methyl]piperidin-2-yl]-2-ethoxyacetamide is sourced from PubChem (CID 57202750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).