11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H30N4O — CID 142158985

IUPAC11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC=C(CN1CCC[C@H](NC)C1=C)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H30N4O/c1-15(11-23-9-5-6-19(22-3)16(23)2)24-12-17-10-18(14-24)20-7-4-8-21(26)25(20)13-17/h4,7-8,17-19,22H,1-2,5-6,9-14H2,3H3/t17?,18?,19-/m0/s1
InChIKeyMHERVZNPGSMRPA-ACBHZAAOSA-N
MW354.50 g/mol
LogP1.98
Rot. Bonds4

About 11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 142158985) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID142158985
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC=C(CN1CCC[C@H](NC)C1=C)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C21H30N4O/c1-15(11-23-9-5-6-19(22-3)16(23)2)24-12-17-10-18(14-24)20-7-4-8-21(26)25(20)13-17/h4,7-8,17-19,22H,1-2,5-6,9-14H2,3H3/t17?,18?,19-/m0/s1
InChIKeyMHERVZNPGSMRPA-ACBHZAAOSA-N
XLogP1.98
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091
(1S,9R)-11-[2-(methylamino)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 164643740
ethyl (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 162954329
(1S,9R)-11-(1-propan-2-ylpiperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50951679
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide
CID 45370203
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
(1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 15939924
6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboximidamide
CID 42647749

Frequently Asked Questions

What is the IUPAC name of 11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 142158985) is 11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C=C(CN1CCC[C@H](NC)C1=C)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MHERVZNPGSMRPA-ACBHZAAOSA-N. The full InChI is InChI=1S/C21H30N4O/c1-15(11-23-9-5-6-19(22-3)16(23)2)24-12-17-10-18(14-24)20-7-4-8-21(26)25(20)13-17/h4,7-8,17-19,22H,1-2,5-6,9-14H2,3H3/t17?,18?,19-/m0/s1.
What are the key properties of 11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 354.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[(3S)-3-(methylamino)-2-methylidenepiperidin-1-yl]prop-1-en-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 142158985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).