(6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

C41H45N5O7 — CID 90830949

IUPAC(6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)cc(OCCCN)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C41H45N5O7/c1-5-25-11-29-19-43-34-17-38(36(49-3)15-32(34)40(47)45(29)21-25)52-23-27-10-28(14-31(13-27)51-9-7-8-42)24-53-39-18-35-33(16-37(39)50-4)41(48)46-22-26(6-2)12-30(46)20-44-35/h5-6,10,13-20,29-30H,7-9,11-12,21-24,42H2,1-4H3/t29-,30-/m0/s1
InChIKeyPOVMPWRYMPKDCR-KYJUHHDHSA-N
MW719.84 g/mol
LogP6.34
Rot. Bonds12

About (6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one

(6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (PubChem CID 90830949) has the molecular formula C41H45N5O7 and a molecular weight of 719.84 g/mol. Its IUPAC name is (6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.

Molecular Properties

Compound Name(6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
PubChem CID90830949
Molecular FormulaC41H45N5O7
Molecular Weight719.84 g/mol
Exact Mass719.33
IUPAC Name(6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
SMILESCC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)cc(OCCCN)c4)c(OC)cc3C(=O)N2C1
InChIInChI=1S/C41H45N5O7/c1-5-25-11-29-19-43-34-17-38(36(49-3)15-32(34)40(47)45(29)21-25)52-23-27-10-28(14-31(13-27)51-9-7-8-42)24-53-39-18-35-33(16-37(39)50-4)41(48)46-22-26(6-2)12-30(46)20-44-35/h5-6,10,13-20,29-30H,7-9,11-12,21-24,42H2,1-4H3/t29-,30-/m0/s1
InChIKeyPOVMPWRYMPKDCR-KYJUHHDHSA-N
XLogP6.34
TPSA137.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.84
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one with MolForge

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Related Compounds

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(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-phenyl-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The IUPAC name of (6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one (CID 90830949) is (6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one.
What is the SMILES notation for (6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The canonical SMILES for (6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is CC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)cc(OCCCN)c4)c(OC)cc3C(=O)N2C1.
What is the InChIKey of (6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
The InChIKey is POVMPWRYMPKDCR-KYJUHHDHSA-N. The full InChI is InChI=1S/C41H45N5O7/c1-5-25-11-29-19-43-34-17-38(36(49-3)15-32(34)40(47)45(29)21-25)52-23-27-10-28(14-31(13-27)51-9-7-8-42)24-53-39-18-35-33(16-37(39)50-4)41(48)46-22-26(6-2)12-30(46)20-44-35/h5-6,10,13-20,29-30H,7-9,11-12,21-24,42H2,1-4H3/t29-,30-/m0/s1.
What are the key properties of (6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one?
(6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one has a molecular weight of 719.84 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[[3-[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-(3-aminopropoxy)phenyl]methoxy]-8-ethylidene-2-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one is sourced from PubChem (CID 90830949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).