(2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane

C23H41N3O4 — CID 145290672

IUPAC(2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane
SMILESCCC.CN/C(=C\C(=C(C)C)N1CCC2C(CCN2C(=O)OC(C)(C)C)C1)C(=O)O
InChIInChI=1S/C20H33N3O4.C3H8/c1-13(2)17(11-15(21-6)18(24)25)22-9-8-16-14(12-22)7-10-23(16)19(26)27-20(3,4)5;1-3-2/h11,14,16,21H,7-10,12H2,1-6H3,(H,24,25);3H2,1-2H3/b15-11-;
InChIKeyWFZFLMOUHHUGOI-PNCOJPCNSA-N
MW423.60 g/mol
LogP4.22
Rot. Bonds4

About (2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane

(2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane (PubChem CID 145290672) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is (2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane.

Molecular Properties

Compound Name(2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane
PubChem CID145290672
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Name(2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane
SMILESCCC.CN/C(=C\C(=C(C)C)N1CCC2C(CCN2C(=O)OC(C)(C)C)C1)C(=O)O
InChIInChI=1S/C20H33N3O4.C3H8/c1-13(2)17(11-15(21-6)18(24)25)22-9-8-16-14(12-22)7-10-23(16)19(26)27-20(3,4)5;1-3-2/h11,14,16,21H,7-10,12H2,1-6H3,(H,24,25);3H2,1-2H3/b15-11-;
InChIKeyWFZFLMOUHHUGOI-PNCOJPCNSA-N
XLogP4.22
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane with MolForge

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Related Compounds

tert-butyl (3aR,7aR)-5-(5-methoxy-3,3-dimethyl-5-oxopentanoyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124882369
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl 5-(2,2-dimethylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylate
CID 126750089
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (2R,5S)-2-(1-acetylpiperidin-3-yl)-5-methylpiperidine-1-carboxylate
CID 164750456
tert-butyl 6-methylsulfonyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 53385276
tert-butyl 3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate;oxalic acid
CID 156758123
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane?
The IUPAC name of (2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane (CID 145290672) is (2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane.
What is the SMILES notation for (2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane?
The canonical SMILES for (2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane is CCC.CN/C(=C\C(=C(C)C)N1CCC2C(CCN2C(=O)OC(C)(C)C)C1)C(=O)O.
What is the InChIKey of (2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane?
The InChIKey is WFZFLMOUHHUGOI-PNCOJPCNSA-N. The full InChI is InChI=1S/C20H33N3O4.C3H8/c1-13(2)17(11-15(21-6)18(24)25)22-9-8-16-14(12-22)7-10-23(16)19(26)27-20(3,4)5;1-3-2/h11,14,16,21H,7-10,12H2,1-6H3,(H,24,25);3H2,1-2H3/b15-11-;.
What are the key properties of (2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane?
(2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane has a molecular weight of 423.60 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-methyl-2-(methylamino)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]hexa-2,4-dienoic acid;propane is sourced from PubChem (CID 145290672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).