CID 10049329

C28H28N2NaO2 — CID 10049329

IUPAC—
SMILESO=C(O)CC1CC2(CCN(Cc3ccc4c(c3)[nH]c3ccccc34)CC2)c2ccccc21.[Na]
InChIInChI=1S/C28H28N2O2.Na/c31-27(32)16-20-17-28(24-7-3-1-5-21(20)24)11-13-30(14-12-28)18-19-9-10-23-22-6-2-4-8-25(22)29-26(23)15-19;/h1-10,15,20,29H,11-14,16-18H2,(H,31,32);
InChIKeySVPOSQMHCQGEHX-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.44
Rot. Bonds4

About CID 10049329

CID 10049329 (PubChem CID 10049329) has the molecular formula C28H28N2NaO2 and a molecular weight of 447.53 g/mol.

Molecular Properties

Compound NameCID 10049329
PubChem CID10049329
Molecular FormulaC28H28N2NaO2
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name—
SMILESO=C(O)CC1CC2(CCN(Cc3ccc4c(c3)[nH]c3ccccc34)CC2)c2ccccc21.[Na]
InChIInChI=1S/C28H28N2O2.Na/c31-27(32)16-20-17-28(24-7-3-1-5-21(20)24)11-13-30(14-12-28)18-19-9-10-23-22-6-2-4-8-25(22)29-26(23)15-19;/h1-10,15,20,29H,11-14,16-18H2,(H,31,32);
InChIKeySVPOSQMHCQGEHX-UHFFFAOYSA-N
XLogP5.44
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10481112
2-[(1S)-1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-methylacetamide
CID 97375716
N-cyclobutyl-2-[(1S)-1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375886
N-(cyclopropylmethyl)-2-[(1S)-1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375802
2-[1'-[(4-fluorophenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155829126
2-[(1S)-1'-[(4-methoxyphenyl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97376058
N-cyclobutyl-2-[(1R)-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375895
N-(cyclopropylmethyl)-2-[(1R)-1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide
CID 97375811
2-[(1R)-1'-(furan-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 97376049
N,N-diethyl-2-[1'-(pyridin-4-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155837322
2-[(1S)-1'-[(5-methylthiophen-2-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-N-propan-2-ylacetamide
CID 97375753

Frequently Asked Questions

What is the IUPAC name of CID 10049329?
The IUPAC name of CID 10049329 (CID 10049329) is not available.
What is the SMILES notation for CID 10049329?
The canonical SMILES for CID 10049329 is O=C(O)CC1CC2(CCN(Cc3ccc4c(c3)[nH]c3ccccc34)CC2)c2ccccc21.[Na].
What is the InChIKey of CID 10049329?
The InChIKey is SVPOSQMHCQGEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2.Na/c31-27(32)16-20-17-28(24-7-3-1-5-21(20)24)11-13-30(14-12-28)18-19-9-10-23-22-6-2-4-8-25(22)29-26(23)15-19;/h1-10,15,20,29H,11-14,16-18H2,(H,31,32);.
What are the key properties of CID 10049329?
CID 10049329 has a molecular weight of 447.53 g/mol, XLogP of 5.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10049329 is sourced from PubChem (CID 10049329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).