tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate

C23H31N3O4 — CID 167962123

IUPACtert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate
SMILESC=CC(=O)N1CCC(C(=O)N2CCCc3cc(NC(=O)OC(C)(C)C)ccc32)CC1
InChIInChI=1S/C23H31N3O4/c1-5-20(27)25-13-10-16(11-14-25)21(28)26-12-6-7-17-15-18(8-9-19(17)26)24-22(29)30-23(2,3)4/h5,8-9,15-16H,1,6-7,10-14H2,2-4H3,(H,24,29)
InChIKeySMSAMAMNINSMCM-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate

tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate (PubChem CID 167962123) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate
PubChem CID167962123
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Nametert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate
SMILESC=CC(=O)N1CCC(C(=O)N2CCCc3cc(NC(=O)OC(C)(C)C)ccc32)CC1
InChIInChI=1S/C23H31N3O4/c1-5-20(27)25-13-10-16(11-14-25)21(28)26-12-6-7-17-15-18(8-9-19(17)26)24-22(29)30-23(2,3)4/h5,8-9,15-16H,1,6-7,10-14H2,2-4H3,(H,24,29)
InChIKeySMSAMAMNINSMCM-UHFFFAOYSA-N
XLogP3.74
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate with MolForge

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Related Compounds

tert-butyl 4-(6-bromo-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 55978207
1-[4-(8-bromo-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 166418634
N-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-methylbutanamide
CID 7656487
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
N'-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-N-(2-methylpropyl)oxamide
CID 7657185
N-[1-[(1R)-2,2-difluorocyclopropanecarbonyl]-3,4-dihydro-2H-quinolin-6-yl]prop-2-enamide
CID 167928974
[2-[[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamoyl]phenyl] acetate
CID 7498545
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl 6-(azetidin-3-ylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 107242293
tert-butyl 4-(7-nitro-3,4-dihydro-2H-quinoline-1-carbonyl)piperidine-1-carboxylate
CID 110630451
tert-butyl N-(7-acetyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)carbamate
CID 168876766
1-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 110737681

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate (CID 167962123) is tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate is C=CC(=O)N1CCC(C(=O)N2CCCc3cc(NC(=O)OC(C)(C)C)ccc32)CC1.
What is the InChIKey of tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate?
The InChIKey is SMSAMAMNINSMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-5-20(27)25-13-10-16(11-14-25)21(28)26-12-6-7-17-15-18(8-9-19(17)26)24-22(29)30-23(2,3)4/h5,8-9,15-16H,1,6-7,10-14H2,2-4H3,(H,24,29).
What are the key properties of tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate?
tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate has a molecular weight of 413.52 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-prop-2-enoylpiperidine-4-carbonyl)-3,4-dihydro-2H-quinolin-6-yl]carbamate is sourced from PubChem (CID 167962123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).