methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride

C26H32ClN3O5 — CID 154911690

IUPACmethyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1Cc2ccc(cc2)Oc2cccc(c2)CC2(CCNCC2)C(=O)NCCC(=O)N1.Cl
InChIInChI=1S/C26H31N3O5.ClH/c1-33-24(31)22-16-18-5-7-20(8-6-18)34-21-4-2-3-19(15-21)17-26(10-13-27-14-11-26)25(32)28-12-9-23(30)29-22;/h2-8,15,22,27H,9-14,16-17H2,1H3,(H,28,32)(H,29,30);1H/t22-;/m0./s1
InChIKeyYVVSMBYBBNBLQS-FTBISJDPSA-N
MW502.01 g/mol
LogP2.53
Rot. Bonds1

About methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride

methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride (PubChem CID 154911690) has the molecular formula C26H32ClN3O5 and a molecular weight of 502.01 g/mol. Its IUPAC name is methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride
PubChem CID154911690
Molecular FormulaC26H32ClN3O5
Molecular Weight502.01 g/mol
Exact Mass501.20
IUPAC Namemethyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1Cc2ccc(cc2)Oc2cccc(c2)CC2(CCNCC2)C(=O)NCCC(=O)N1.Cl
InChIInChI=1S/C26H31N3O5.ClH/c1-33-24(31)22-16-18-5-7-20(8-6-18)34-21-4-2-3-19(15-21)17-26(10-13-27-14-11-26)25(32)28-12-9-23(30)29-22;/h2-8,15,22,27H,9-14,16-17H2,1H3,(H,28,32)(H,29,30);1H/t22-;/m0./s1
InChIKeyYVVSMBYBBNBLQS-FTBISJDPSA-N
XLogP2.53
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.01
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride?
The IUPAC name of methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride (CID 154911690) is methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride.
What is the SMILES notation for methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride?
The canonical SMILES for methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride is COC(=O)[C@@H]1Cc2ccc(cc2)Oc2cccc(c2)CC2(CCNCC2)C(=O)NCCC(=O)N1.Cl.
What is the InChIKey of methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride?
The InChIKey is YVVSMBYBBNBLQS-FTBISJDPSA-N. The full InChI is InChI=1S/C26H31N3O5.ClH/c1-33-24(31)22-16-18-5-7-20(8-6-18)34-21-4-2-3-19(15-21)17-26(10-13-27-14-11-26)25(32)28-12-9-23(30)29-22;/h2-8,15,22,27H,9-14,16-17H2,1H3,(H,28,32)(H,29,30);1H/t22-;/m0./s1.
What are the key properties of methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride?
methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride has a molecular weight of 502.01 g/mol, XLogP of 2.53, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (16S)-10,14-dioxospiro[2-oxa-11,15-diazatricyclo[16.2.2.13,7]tricosa-1(20),3,5,7(23),18,21-hexaene-9,4'-piperidine]-16-carboxylate;hydrochloride is sourced from PubChem (CID 154911690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).