2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

C36H41N5O5 — CID 67377824

IUPAC2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCCOc1cc2c(cc1OCCCCN1CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C36H41N5O5/c1-2-45-31-22-29-30(37-24-26-10-7-14-40(26)36(29)44)23-32(31)46-21-4-3-13-38-15-17-39(18-16-38)19-20-41-34(42)27-11-5-8-25-9-6-12-28(33(25)27)35(41)43/h5-6,8-9,11-12,22-24,26H,2-4,7,10,13-21H2,1H3/t26-/m0/s1
InChIKeyVOVOABFDTJDNRL-SANMLTNESA-N
MW623.75 g/mol
LogP4.63
Rot. Bonds11

About 2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione

2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 67377824) has the molecular formula C36H41N5O5 and a molecular weight of 623.75 g/mol. Its IUPAC name is 2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID67377824
Molecular FormulaC36H41N5O5
Molecular Weight623.75 g/mol
Exact Mass623.31
IUPAC Name2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione
SMILESCCOc1cc2c(cc1OCCCCN1CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C36H41N5O5/c1-2-45-31-22-29-30(37-24-26-10-7-14-40(26)36(29)44)23-32(31)46-21-4-3-13-38-15-17-39(18-16-38)19-20-41-34(42)27-11-5-8-25-9-6-12-28(33(25)27)35(41)43/h5-6,8-9,11-12,22-24,26H,2-4,7,10,13-21H2,1H3/t26-/m0/s1
InChIKeyVOVOABFDTJDNRL-SANMLTNESA-N
XLogP4.63
TPSA94.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.75
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

(6aS)-2-methoxy-3-[6-(2-oxobenzo[cd]indol-1-yl)hexoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 57394141
3-ethoxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 20826871
(6aS)-3-[3-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one;ethene
CID 159435528
(6aS)-3-(7-carbazol-9-ylheptoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468432
(6aS)-3-(9-carbazol-9-ylnonoxy)-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53468434
(7S)-15-methyl-14-[5-(4-methylpiperazin-1-yl)pentoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159036589
(7S)-15-methyl-14-[8-(4-pyrimidin-2-ylpiperazin-1-yl)octoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 160606556
(7S)-15-methyl-14-[6-(4-pyrimidin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 160606554
(7S)-15-methyl-14-[6-(4-pyridin-2-ylpiperazin-1-yl)hexoxy]-3,9-diazatetracyclo[8.8.0.03,7.012,17]octadeca-1(10),8,11,13,15,17-hexaen-2-one
CID 159509087
3-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-pyren-1-ylpropanamide
CID 10436613
(6aS)-3-[3-[4-[3-[3,6-bis(4-fluorophenyl)carbazol-9-yl]propyl]piperazin-1-yl]propoxy]-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 53467139
(6aS)-2-methoxy-3-[4-[4-[3-(4-methoxyphenyl)imidazo[1,5-a]pyridine-1-carbonyl]piperazin-1-yl]butoxy]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 57343775

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione (CID 67377824) is 2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is CCOc1cc2c(cc1OCCCCN1CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of 2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is VOVOABFDTJDNRL-SANMLTNESA-N. The full InChI is InChI=1S/C36H41N5O5/c1-2-45-31-22-29-30(37-24-26-10-7-14-40(26)36(29)44)23-32(31)46-21-4-3-13-38-15-17-39(18-16-38)19-20-41-34(42)27-11-5-8-25-9-6-12-28(33(25)27)35(41)43/h5-6,8-9,11-12,22-24,26H,2-4,7,10,13-21H2,1H3/t26-/m0/s1.
What are the key properties of 2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione?
2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 623.75 g/mol, XLogP of 4.63, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[[(6aS)-2-ethoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 67377824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).