butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde

C41H53N5O8 — CID 87377183

IUPACbutane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
SMILESCCCC.COc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCCCCN1CCN(CCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C37H43N5O8.C4H10/c1-49-32-23-30(37(46)40-17-8-11-27(40)25-43)31(42(47)48)24-33(32)50-22-5-4-15-39-20-18-38(19-21-39)14-2-3-16-41-35(44)28-12-6-9-26-10-7-13-29(34(26)28)36(41)45;1-3-4-2/h6-7,9-10,12-13,23-25,27H,2-5,8,11,14-22H2,1H3;3-4H2,1-2H3/t27-;/m0./s1
InChIKeySCYSORZBVGZYSF-YCBFMBTMSA-N
MW743.90 g/mol
LogP6.22
Rot. Bonds16

About butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde

butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde (PubChem CID 87377183) has the molecular formula C41H53N5O8 and a molecular weight of 743.90 g/mol. Its IUPAC name is butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Namebutane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
PubChem CID87377183
Molecular FormulaC41H53N5O8
Molecular Weight743.90 g/mol
Exact Mass743.39
IUPAC Namebutane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde
SMILESCCCC.COc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCCCCN1CCN(CCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1
InChIInChI=1S/C37H43N5O8.C4H10/c1-49-32-23-30(37(46)40-17-8-11-27(40)25-43)31(42(47)48)24-33(32)50-22-5-4-15-39-20-18-38(19-21-39)14-2-3-16-41-35(44)28-12-6-9-26-10-7-13-29(34(26)28)36(41)45;1-3-4-2/h6-7,9-10,12-13,23-25,27H,2-5,8,11,14-22H2,1H3;3-4H2,1-2H3/t27-;/m0./s1
InChIKeySCYSORZBVGZYSF-YCBFMBTMSA-N
XLogP6.22
TPSA142.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
The IUPAC name of butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde (CID 87377183) is butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde.
What is the SMILES notation for butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
The canonical SMILES for butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde is CCCC.COc1cc(C(=O)N2CCC[C@H]2C=O)c([N+](=O)[O-])cc1OCCCCN1CCN(CCCCN2C(=O)c3cccc4cccc(c34)C2=O)CC1.
What is the InChIKey of butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
The InChIKey is SCYSORZBVGZYSF-YCBFMBTMSA-N. The full InChI is InChI=1S/C37H43N5O8.C4H10/c1-49-32-23-30(37(46)40-17-8-11-27(40)25-43)31(42(47)48)24-33(32)50-22-5-4-15-39-20-18-38(19-21-39)14-2-3-16-41-35(44)28-12-6-9-26-10-7-13-29(34(26)28)36(41)45;1-3-4-2/h6-7,9-10,12-13,23-25,27H,2-5,8,11,14-22H2,1H3;3-4H2,1-2H3/t27-;/m0./s1.
What are the key properties of butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde?
butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde has a molecular weight of 743.90 g/mol, XLogP of 6.22, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(2S)-1-[4-[4-[4-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]piperazin-1-yl]butoxy]-5-methoxy-2-nitrobenzoyl]pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 87377183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).