(1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride

C78H101ClN4O3 — CID 158133261

IUPAC(1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride
SMILESC=CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.Cl.N[C@H]1CCc2ccccc21.c1ccc([C@]2(CCC[C@H]3CCc4ccccc43)CCOC3(CCCC3)C2)nc1.c1ccc([C@]2(CCC[C@H]3CCc4ccccc43)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/2C26H33NO.C17H23NO.C9H11N.ClH/c2*1-2-10-23-21(8-1)12-13-22(23)9-7-14-25(24-11-3-6-18-27-24)17-19-28-26(20-25)15-4-5-16-26;1-2-8-16(15-7-3-6-12-18-15)11-13-19-17(14-16)9-4-5-10-17;10-9-6-5-7-3-1-2-4-8(7)9;/h2*1-3,6,8,10-11,18,22H,4-5,7,9,12-17,19-20H2;2-3,6-7,12H,1,4-5,8-11,13-14H2;1-4,9H,5-6,10H2;1H/t2*22-,25+;16-;9-;/m0010./s1
InChIKeyYTFFBBXNLVUCPM-WYRAGBPVSA-N
MW1178.14 g/mol
LogP18.76
Rot. Bonds13

About (1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride

(1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride (PubChem CID 158133261) has the molecular formula C78H101ClN4O3 and a molecular weight of 1178.14 g/mol. Its IUPAC name is (1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride.

Molecular Properties

Compound Name(1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride
PubChem CID158133261
Molecular FormulaC78H101ClN4O3
Molecular Weight1178.14 g/mol
Exact Mass1176.76
IUPAC Name(1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride
SMILESC=CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.Cl.N[C@H]1CCc2ccccc21.c1ccc([C@]2(CCC[C@H]3CCc4ccccc43)CCOC3(CCCC3)C2)nc1.c1ccc([C@]2(CCC[C@H]3CCc4ccccc43)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/2C26H33NO.C17H23NO.C9H11N.ClH/c2*1-2-10-23-21(8-1)12-13-22(23)9-7-14-25(24-11-3-6-18-27-24)17-19-28-26(20-25)15-4-5-16-26;1-2-8-16(15-7-3-6-12-18-15)11-13-19-17(14-16)9-4-5-10-17;10-9-6-5-7-3-1-2-4-8(7)9;/h2*1-3,6,8,10-11,18,22H,4-5,7,9,12-17,19-20H2;2-3,6-7,12H,1,4-5,8-11,13-14H2;1-4,9H,5-6,10H2;1H/t2*22-,25+;16-;9-;/m0010./s1
InChIKeyYTFFBBXNLVUCPM-WYRAGBPVSA-N
XLogP18.76
TPSA92.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.14
LogP ≤ 518.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride?
The IUPAC name of (1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride (CID 158133261) is (1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride.
What is the SMILES notation for (1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride?
The canonical SMILES for (1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride is C=CC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1.Cl.N[C@H]1CCc2ccccc21.c1ccc([C@]2(CCC[C@H]3CCc4ccccc43)CCOC3(CCCC3)C2)nc1.c1ccc([C@]2(CCC[C@H]3CCc4ccccc43)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of (1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride?
The InChIKey is YTFFBBXNLVUCPM-WYRAGBPVSA-N. The full InChI is InChI=1S/2C26H33NO.C17H23NO.C9H11N.ClH/c2*1-2-10-23-21(8-1)12-13-22(23)9-7-14-25(24-11-3-6-18-27-24)17-19-28-26(20-25)15-4-5-16-26;1-2-8-16(15-7-3-6-12-18-15)11-13-19-17(14-16)9-4-5-10-17;10-9-6-5-7-3-1-2-4-8(7)9;/h2*1-3,6,8,10-11,18,22H,4-5,7,9,12-17,19-20H2;2-3,6-7,12H,1,4-5,8-11,13-14H2;1-4,9H,5-6,10H2;1H/t2*22-,25+;16-;9-;/m0010./s1.
What are the key properties of (1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride?
(1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride has a molecular weight of 1178.14 g/mol, XLogP of 18.76, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,3-dihydro-1H-inden-1-amine;bis(2-[(9R)-9-[3-[(1S)-2,3-dihydro-1H-inden-1-yl]propyl]-6-oxaspiro[4.5]decan-9-yl]pyridine);2-[(9R)-9-prop-2-enyl-6-oxaspiro[4.5]decan-9-yl]pyridine;hydrochloride is sourced from PubChem (CID 158133261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).