(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride

C27H31ClN4O2S — CID 162335209

IUPAC(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccccc12.Cl
InChIInChI=1S/C27H30N4O2S.ClH/c1-18-21-6-4-5-7-22(21)34-23(18)17-31(3)24(32)9-8-19-14-20-15-27(10-12-30(2)13-11-27)26(33)29-25(20)28-16-19;/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,28,29,33);1H/b9-8+;
InChIKeyLWBDCKGFLWOTQJ-HRNDJLQDSA-N
MW511.09 g/mol
LogP4.90
Rot. Bonds4

About (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride

(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride (PubChem CID 162335209) has the molecular formula C27H31ClN4O2S and a molecular weight of 511.09 g/mol. Its IUPAC name is (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride
PubChem CID162335209
Molecular FormulaC27H31ClN4O2S
Molecular Weight511.09 g/mol
Exact Mass510.19
IUPAC Name(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccccc12.Cl
InChIInChI=1S/C27H30N4O2S.ClH/c1-18-21-6-4-5-7-22(21)34-23(18)17-31(3)24(32)9-8-19-14-20-15-27(10-12-30(2)13-11-27)26(33)29-25(20)28-16-19;/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,28,29,33);1H/b9-8+;
InChIKeyLWBDCKGFLWOTQJ-HRNDJLQDSA-N
XLogP4.90
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.09
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride (CID 162335209) is (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CCN(C)CC2)C(=O)N3)sc2ccccc12.Cl.
What is the InChIKey of (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride?
The InChIKey is LWBDCKGFLWOTQJ-HRNDJLQDSA-N. The full InChI is InChI=1S/C27H30N4O2S.ClH/c1-18-21-6-4-5-7-22(21)34-23(18)17-31(3)24(32)9-8-19-14-20-15-27(10-12-30(2)13-11-27)26(33)29-25(20)28-16-19;/h4-9,14,16H,10-13,15,17H2,1-3H3,(H,28,29,33);1H/b9-8+;.
What are the key properties of (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride?
(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride has a molecular weight of 511.09 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 162335209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).