prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate

prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (PubChem CID 176584621) has the molecular formula C55H65N5O11 and a molecular weight of 972.15 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
PubChem CID	176584621
Molecular Formula	C55H65N5O11
Molecular Weight	972.15 g/mol
Exact Mass	971.47
IUPAC Name	prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate
SMILES	C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C4CCN(C5CC5)CC4)cc3)=CN2C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC5(CC5)C[C@H]3C(O)N4C(=O)OCC=C)cc21
InChI	InChI=1S/C55H65N5O11/c1-5-22-70-53(64)58-33-40-26-38(36-12-10-35(11-13-36)37-16-20-56(21-17-37)39-14-15-39)32-57(40)50(61)41-27-46(66-3)48(29-43(41)58)68-24-8-7-9-25-69-49-30-44-42(28-47(49)67-4)51(62)59-34-55(18-19-55)31-45(59)52(63)60(44)54(65)71-23-6-2/h5-6,10-13,27-30,32,37,39-40,45,52,63H,1-2,7-9,14-26,31,33-34H2,3-4H3/t40-,45-,52?/m0/s1
InChIKey	HXYGVFZWMWVVCR-HJOOSNMRSA-N
XLogP	8.53
TPSA	160.09 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	17
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.15
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate (CID 176584621) is prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is C=CCOC(=O)N1C[C@@H]2CC(c3ccc(C4CCN(C5CC5)CC4)cc3)=CN2C(=O)c2cc(OC)c(OCCCCCOc3cc4c(cc3OC)C(=O)N3CC5(CC5)C[C@H]3C(O)N4C(=O)OCC=C)cc21.

What is the InChIKey of prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

The InChIKey is HXYGVFZWMWVVCR-HJOOSNMRSA-N. The full InChI is InChI=1S/C55H65N5O11/c1-5-22-70-53(64)58-33-40-26-38(36-12-10-35(11-13-36)37-16-20-56(21-17-37)39-14-15-39)32-57(40)50(61)41-27-46(66-3)48(29-43(41)58)68-24-8-7-9-25-69-49-30-44-42(28-47(49)67-4)51(62)59-34-55(18-19-55)31-45(59)52(63)60(44)54(65)71-23-6-2/h5-6,10-13,27-30,32,37,39-40,45,52,63H,1-2,7-9,14-26,31,33-34H2,3-4H3/t40-,45-,52?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate?

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[5-[[(6aS)-8-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-2-methoxy-11-oxo-5-prop-2-enoxycarbonyl-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-11-oxospiro[6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-8,1'-cyclopropane]-5-carboxylate is sourced from PubChem (CID 176584621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).