N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

C40H46N10O3 — CID 170575806

IUPACN-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILES[H]/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C)NCCN1CCN(C)CC1
InChIInChI=1S/C40H46N10O3/c1-47-18-20-50(21-19-47)17-16-42-37(41)14-15-43-39(52)35-23-33(27-48(35)2)46-40(53)36-24-32(26-49(36)3)45-38(51)30-12-10-28(11-13-30)8-9-29-22-31-6-4-5-7-34(31)44-25-29/h4-13,22-27H,14-21H2,1-3H3,(H2,41,42)(H,43,52)(H,45,51)(H,46,53)/b9-8+
InChIKeyFRONAMWCFXFPKT-CMDGGOBGSA-N
MW714.88 g/mol
LogP4.52
Rot. Bonds13

About N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 170575806) has the molecular formula C40H46N10O3 and a molecular weight of 714.88 g/mol. Its IUPAC name is N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
PubChem CID170575806
Molecular FormulaC40H46N10O3
Molecular Weight714.88 g/mol
Exact Mass714.38
IUPAC NameN-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILES[H]/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C)NCCN1CCN(C)CC1
InChIInChI=1S/C40H46N10O3/c1-47-18-20-50(21-19-47)17-16-42-37(41)14-15-43-39(52)35-23-33(27-48(35)2)46-40(53)36-24-32(26-49(36)3)45-38(51)30-12-10-28(11-13-30)8-9-29-22-31-6-4-5-7-34(31)44-25-29/h4-13,22-27H,14-21H2,1-3H3,(H2,41,42)(H,43,52)(H,45,51)(H,46,53)/b9-8+
InChIKeyFRONAMWCFXFPKT-CMDGGOBGSA-N
XLogP4.52
TPSA152.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.88
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326158
1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326009
N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326031
N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide
CID 127052035
N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326163
N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide
CID 171319393
4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-piperidin-1-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 170326117
4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[(3-imino-3-thiomorpholin-4-ylpropyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 170326036
2-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide
CID 67392648
5-(3-methylbutyl)-2-[[1-methyl-4-[[4-(2-quinolin-2-ylethenyl)benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 74111021
2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 74333189
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
CID 10984873

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The IUPAC name of N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 170575806) is N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is [H]/N=C(/CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cn1C)NCCN1CCN(C)CC1.
What is the InChIKey of N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The InChIKey is FRONAMWCFXFPKT-CMDGGOBGSA-N. The full InChI is InChI=1S/C40H46N10O3/c1-47-18-20-50(21-19-47)17-16-42-37(41)14-15-43-39(52)35-23-33(27-48(35)2)46-40(53)36-24-32(26-49(36)3)45-38(51)30-12-10-28(11-13-30)8-9-29-22-31-6-4-5-7-34(31)44-25-29/h4-13,22-27H,14-21H2,1-3H3,(H2,41,42)(H,43,52)(H,45,51)(H,46,53)/b9-8+.
What are the key properties of N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 714.88 g/mol, XLogP of 4.52, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 170575806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).