N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide

C27H30N2O4 — CID 92550635

IUPACN-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2ccc4ccccc4c2O3)cc1
InChIInChI=1S/C27H30N2O4/c1-18(30)28-21-9-6-20(7-10-21)25(32)17-29-14-12-27(13-15-29)16-24(31)23-11-8-19-4-2-3-5-22(19)26(23)33-27/h2-11,24-25,31-32H,12-17H2,1H3,(H,28,30)/t24-,25+/m0/s1
InChIKeyHVZDYOMOKCHBTM-LOSJGSFVSA-N
MW446.55 g/mol
LogP4.18
Rot. Bonds4

About N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide

N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide (PubChem CID 92550635) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide
PubChem CID92550635
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC NameN-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2ccc4ccccc4c2O3)cc1
InChIInChI=1S/C27H30N2O4/c1-18(30)28-21-9-6-20(7-10-21)25(32)17-29-14-12-27(13-15-29)16-24(31)23-11-8-19-4-2-3-5-22(19)26(23)33-27/h2-11,24-25,31-32H,12-17H2,1H3,(H,28,30)/t24-,25+/m0/s1
InChIKeyHVZDYOMOKCHBTM-LOSJGSFVSA-N
XLogP4.18
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide (CID 92550635) is N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide is CC(=O)Nc1ccc([C@H](O)CN2CCC3(CC2)C[C@H](O)c2ccc4ccccc4c2O3)cc1.
What is the InChIKey of N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide?
The InChIKey is HVZDYOMOKCHBTM-LOSJGSFVSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-18(30)28-21-9-6-20(7-10-21)25(32)17-29-14-12-27(13-15-29)16-24(31)23-11-8-19-4-2-3-5-22(19)26(23)33-27/h2-11,24-25,31-32H,12-17H2,1H3,(H,28,30)/t24-,25+/m0/s1.
What are the key properties of N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide?
N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide has a molecular weight of 446.55 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-1-hydroxy-2-[(4S)-4-hydroxyspiro[3,4-dihydrobenzo[h]chromene-2,4'-piperidine]-1'-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 92550635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).