N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide

C30H31N9O4 — CID 170575804

IUPACN-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide
SMILESCn1cc(NC(=O)c2ccc(/C=C/c3ccc4nonc4c3)cc2)cc1C=O.[H]/N=C(\N)CCNC(=O)c1cc(NC)c[nH]1
InChIInChI=1S/C21H16N4O3.C9H15N5O/c1-25-12-17(11-18(25)13-26)22-21(27)16-7-4-14(5-8-16)2-3-15-6-9-19-20(10-15)24-28-23-19;1-12-6-4-7(14-5-6)9(15)13-3-2-8(10)11/h2-13H,1H3,(H,22,27);4-5,12,14H,2-3H2,1H3,(H3,10,11)(H,13,15)/b3-2+;
InChIKeyUDMIFINQQOGPFT-SQQVDAMQSA-N
MW581.64 g/mol
LogP3.91
Rot. Bonds10

About N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide

N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide (PubChem CID 170575804) has the molecular formula C30H31N9O4 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide
PubChem CID170575804
Molecular FormulaC30H31N9O4
Molecular Weight581.64 g/mol
Exact Mass581.25
IUPAC NameN-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide
SMILESCn1cc(NC(=O)c2ccc(/C=C/c3ccc4nonc4c3)cc2)cc1C=O.[H]/N=C(\N)CCNC(=O)c1cc(NC)c[nH]1
InChIInChI=1S/C21H16N4O3.C9H15N5O/c1-25-12-17(11-18(25)13-26)22-21(27)16-7-4-14(5-8-16)2-3-15-6-9-19-20(10-15)24-28-23-19;1-12-6-4-7(14-5-6)9(15)13-3-2-8(10)11/h2-13H,1H3,(H,22,27);4-5,12,14H,2-3H2,1H3,(H3,10,11)(H,13,15)/b3-2+;
InChIKeyUDMIFINQQOGPFT-SQQVDAMQSA-N
XLogP3.91
TPSA196.81 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 53.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide?
The IUPAC name of N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide (CID 170575804) is N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide.
What is the SMILES notation for N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide?
The canonical SMILES for N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide is Cn1cc(NC(=O)c2ccc(/C=C/c3ccc4nonc4c3)cc2)cc1C=O.[H]/N=C(\N)CCNC(=O)c1cc(NC)c[nH]1.
What is the InChIKey of N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide?
The InChIKey is UDMIFINQQOGPFT-SQQVDAMQSA-N. The full InChI is InChI=1S/C21H16N4O3.C9H15N5O/c1-25-12-17(11-18(25)13-26)22-21(27)16-7-4-14(5-8-16)2-3-15-6-9-19-20(10-15)24-28-23-19;1-12-6-4-7(14-5-6)9(15)13-3-2-8(10)11/h2-13H,1H3,(H,22,27);4-5,12,14H,2-3H2,1H3,(H3,10,11)(H,13,15)/b3-2+;.
What are the key properties of N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide?
N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide has a molecular weight of 581.64 g/mol, XLogP of 3.91, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-iminopropyl)-4-(methylamino)-1H-pyrrole-2-carboxamide;4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]-N-(5-formyl-1-methylpyrrol-3-yl)benzamide is sourced from PubChem (CID 170575804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).