4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal

C44H48N12O5 — CID 177149963

IUPAC4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal
SMILESNCCC(C=O)N1C(=O)c2cccc(NC/C(N)=C/N(N)CCCCCN3CCN(c4nc(C5=C(c6c[nH]c7ccccc67)C(=O)NC5=O)c5ccccc5n4)CC3)c2C1=O
InChIInChI=1S/C44H48N12O5/c45-16-15-28(26-57)56-42(60)31-11-8-14-35(36(31)43(56)61)48-23-27(46)25-55(47)18-7-1-6-17-53-19-21-54(22-20-53)44-50-34-13-5-3-10-30(34)39(51-44)38-37(40(58)52-41(38)59)32-24-49-33-12-4-2-9-29(32)33/h2-5,8-14,24-26,28,48-49H,1,6-7,15-23,45-47H2,(H,52,58,59)/b27-25-
InChIKeyCJXGCUSGAKVKHI-RFBIWTDZSA-N
MW824.95 g/mol
LogP2.57
Rot. Bonds17

About 4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal

4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal (PubChem CID 177149963) has the molecular formula C44H48N12O5 and a molecular weight of 824.95 g/mol. Its IUPAC name is 4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal.

Molecular Properties

Compound Name4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal
PubChem CID177149963
Molecular FormulaC44H48N12O5
Molecular Weight824.95 g/mol
Exact Mass824.39
IUPAC Name4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal
SMILESNCCC(C=O)N1C(=O)c2cccc(NC/C(N)=C/N(N)CCCCCN3CCN(c4nc(C5=C(c6c[nH]c7ccccc67)C(=O)NC5=O)c5ccccc5n4)CC3)c2C1=O
InChIInChI=1S/C44H48N12O5/c45-16-15-28(26-57)56-42(60)31-11-8-14-35(36(31)43(56)61)48-23-27(46)25-55(47)18-7-1-6-17-53-19-21-54(22-20-53)44-50-34-13-5-3-10-30(34)39(51-44)38-37(40(58)52-41(38)59)32-24-49-33-12-4-2-9-29(32)33/h2-5,8-14,24-26,28,48-49H,1,6-7,15-23,45-47H2,(H,52,58,59)/b27-25-
InChIKeyCJXGCUSGAKVKHI-RFBIWTDZSA-N
XLogP2.57
TPSA242.00 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.95
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal?
The IUPAC name of 4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal (CID 177149963) is 4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal.
What is the SMILES notation for 4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal?
The canonical SMILES for 4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal is NCCC(C=O)N1C(=O)c2cccc(NC/C(N)=C/N(N)CCCCCN3CCN(c4nc(C5=C(c6c[nH]c7ccccc67)C(=O)NC5=O)c5ccccc5n4)CC3)c2C1=O.
What is the InChIKey of 4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal?
The InChIKey is CJXGCUSGAKVKHI-RFBIWTDZSA-N. The full InChI is InChI=1S/C44H48N12O5/c45-16-15-28(26-57)56-42(60)31-11-8-14-35(36(31)43(56)61)48-23-27(46)25-55(47)18-7-1-6-17-53-19-21-54(22-20-53)44-50-34-13-5-3-10-30(34)39(51-44)38-37(40(58)52-41(38)59)32-24-49-33-12-4-2-9-29(32)33/h2-5,8-14,24-26,28,48-49H,1,6-7,15-23,45-47H2,(H,52,58,59)/b27-25-.
What are the key properties of 4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal?
4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal has a molecular weight of 824.95 g/mol, XLogP of 2.57, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal is sourced from PubChem (CID 177149963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).