methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate

C33H36FN3O5 — CID 118482913

IUPACmethyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESC=CCO[C@@H]1Cc2c(C(=O)OC)cc(-c3cc(F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n2C1
InChIInChI=1S/C33H36FN3O5/c1-3-12-42-26-17-30-29(33(39)40-2)18-31(37(30)21-26)28-16-24(34)8-9-27(28)32(38)36-19-23-7-5-4-6-22(23)15-25(36)20-35-10-13-41-14-11-35/h3-9,16,18,25-26H,1,10-15,17,19-21H2,2H3/t25-,26+/m0/s1
InChIKeyHZMGSKSQRGRCRQ-IZZNHLLZSA-N
MW573.67 g/mol
LogP4.11
Rot. Bonds8

About methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate

methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate (PubChem CID 118482913) has the molecular formula C33H36FN3O5 and a molecular weight of 573.67 g/mol. Its IUPAC name is methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate
PubChem CID118482913
Molecular FormulaC33H36FN3O5
Molecular Weight573.67 g/mol
Exact Mass573.26
IUPAC Namemethyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate
SMILESC=CCO[C@@H]1Cc2c(C(=O)OC)cc(-c3cc(F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n2C1
InChIInChI=1S/C33H36FN3O5/c1-3-12-42-26-17-30-29(33(39)40-2)18-31(37(30)21-26)28-16-24(34)8-9-27(28)32(38)36-19-23-7-5-4-6-22(23)15-25(36)20-35-10-13-41-14-11-35/h3-9,16,18,25-26H,1,10-15,17,19-21H2,2H3/t25-,26+/m0/s1
InChIKeyHZMGSKSQRGRCRQ-IZZNHLLZSA-N
XLogP4.11
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate (CID 118482913) is methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate is C=CCO[C@@H]1Cc2c(C(=O)OC)cc(-c3cc(F)ccc3C(=O)N3Cc4ccccc4C[C@H]3CN3CCOCC3)n2C1.
What is the InChIKey of methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
The InChIKey is HZMGSKSQRGRCRQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C33H36FN3O5/c1-3-12-42-26-17-30-29(33(39)40-2)18-31(37(30)21-26)28-16-24(34)8-9-27(28)32(38)36-19-23-7-5-4-6-22(23)15-25(36)20-35-10-13-41-14-11-35/h3-9,16,18,25-26H,1,10-15,17,19-21H2,2H3/t25-,26+/m0/s1.
What are the key properties of methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate?
methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate has a molecular weight of 573.67 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-[5-fluoro-2-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-6-prop-2-enoxy-6,7-dihydro-5H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 118482913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).