benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol

C61H90N6O6 — CID 123866043

IUPACbenzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol
SMILESCC.CC.CC.O=C(O)/C=C/c1ccccc1.O=C(OCc1ccccc1)N1CCC(C(O)CN2CCC3(CC2)CNc2ccccc23)CC1.OC(CN1CCC2(CC1)CNc1ccccc12)C1CCNCC1
InChIInChI=1S/C27H35N3O3.C19H29N3O.C9H8O2.3C2H6/c31-25(18-29-16-12-27(13-17-29)20-28-24-9-5-4-8-23(24)27)22-10-14-30(15-11-22)26(32)33-19-21-6-2-1-3-7-21;23-18(15-5-9-20-10-6-15)13-22-11-7-19(8-12-22)14-21-17-4-2-1-3-16(17)19;10-9(11)7-6-8-4-2-1-3-5-8;3*1-2/h1-9,22,25,28,31H,10-20H2;1-4,15,18,20-21,23H,5-14H2;1-7H,(H,10,11);3*1-2H3/b;;7-6+;;;
InChIKeyYTGVEUPFRNYKSU-DQCVLGIPSA-N
MW1003.43 g/mol
LogP10.52
Rot. Bonds10

About benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol

benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol (PubChem CID 123866043) has the molecular formula C61H90N6O6 and a molecular weight of 1003.43 g/mol. Its IUPAC name is benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol.

Molecular Properties

Compound Namebenzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol
PubChem CID123866043
Molecular FormulaC61H90N6O6
Molecular Weight1003.43 g/mol
Exact Mass1002.69
IUPAC Namebenzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol
SMILESCC.CC.CC.O=C(O)/C=C/c1ccccc1.O=C(OCc1ccccc1)N1CCC(C(O)CN2CCC3(CC2)CNc2ccccc23)CC1.OC(CN1CCC2(CC1)CNc1ccccc12)C1CCNCC1
InChIInChI=1S/C27H35N3O3.C19H29N3O.C9H8O2.3C2H6/c31-25(18-29-16-12-27(13-17-29)20-28-24-9-5-4-8-23(24)27)22-10-14-30(15-11-22)26(32)33-19-21-6-2-1-3-7-21;23-18(15-5-9-20-10-6-15)13-22-11-7-19(8-12-22)14-21-17-4-2-1-3-16(17)19;10-9(11)7-6-8-4-2-1-3-5-8;3*1-2/h1-9,22,25,28,31H,10-20H2;1-4,15,18,20-21,23H,5-14H2;1-7H,(H,10,11);3*1-2H3/b;;7-6+;;;
InChIKeyYTGVEUPFRNYKSU-DQCVLGIPSA-N
XLogP10.52
TPSA149.87 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.43
LogP ≤ 510.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol with MolForge

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Related Compounds

benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane
CID 91597333
(E)-3-(3-bromo-4-fluorophenyl)-1-[4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidin-1-yl]prop-2-en-1-one
CID 59305208
benzyl spiro[1,2-dihydroindole-3,3'-pyrrolidine]-1'-carboxylate
CID 162726920
benzyl 4-[2-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)-1-hydroxyethyl]piperidine-1-carboxylate
CID 91386927
benzyl 6-bromospiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 22490355
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
benzyl 5-(4-fluorophenyl)sulfanylspiro[1,2-dihydroindole-3,4'-piperidine]-1'-carboxylate
CID 71246037
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol?
The IUPAC name of benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol (CID 123866043) is benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol.
What is the SMILES notation for benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol?
The canonical SMILES for benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol is CC.CC.CC.O=C(O)/C=C/c1ccccc1.O=C(OCc1ccccc1)N1CCC(C(O)CN2CCC3(CC2)CNc2ccccc23)CC1.OC(CN1CCC2(CC1)CNc1ccccc12)C1CCNCC1.
What is the InChIKey of benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol?
The InChIKey is YTGVEUPFRNYKSU-DQCVLGIPSA-N. The full InChI is InChI=1S/C27H35N3O3.C19H29N3O.C9H8O2.3C2H6/c31-25(18-29-16-12-27(13-17-29)20-28-24-9-5-4-8-23(24)27)22-10-14-30(15-11-22)26(32)33-19-21-6-2-1-3-7-21;23-18(15-5-9-20-10-6-15)13-22-11-7-19(8-12-22)14-21-17-4-2-1-3-16(17)19;10-9(11)7-6-8-4-2-1-3-5-8;3*1-2/h1-9,22,25,28,31H,10-20H2;1-4,15,18,20-21,23H,5-14H2;1-7H,(H,10,11);3*1-2H3/b;;7-6+;;;.
What are the key properties of benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol?
benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol has a molecular weight of 1003.43 g/mol, XLogP of 10.52, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1-hydroxy-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethyl)piperidine-1-carboxylate;ethane;(E)-3-phenylprop-2-enoic acid;1-piperidin-4-yl-2-spiro[1,2-dihydroindole-3,4'-piperidine]-1'-ylethanol is sourced from PubChem (CID 123866043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).