N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide

C35H39N9O5 — CID 10886888

IUPACN-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C35H39N9O5/c1-41-21-26(16-29(41)33(46)36-9-6-10-44-11-13-49-14-12-44)39-35(48)31-18-27(22-43(31)3)40-34(47)30-17-25(20-42(30)2)38-32(45)28-15-23-7-4-5-8-24(23)19-37-28/h4-5,7-8,15-22H,6,9-14H2,1-3H3,(H,36,46)(H,38,45)(H,39,48)(H,40,47)
InChIKeySZLVDTMOAAYYMF-UHFFFAOYSA-N
MW665.76 g/mol
LogP3.46
Rot. Bonds11

About N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide

N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (PubChem CID 10886888) has the molecular formula C35H39N9O5 and a molecular weight of 665.76 g/mol. Its IUPAC name is N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
PubChem CID10886888
Molecular FormulaC35H39N9O5
Molecular Weight665.76 g/mol
Exact Mass665.31
IUPAC NameN-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCCN1CCOCC1
InChIInChI=1S/C35H39N9O5/c1-41-21-26(16-29(41)33(46)36-9-6-10-44-11-13-49-14-12-44)39-35(48)31-18-27(22-43(31)3)40-34(47)30-17-25(20-42(30)2)38-32(45)28-15-23-7-4-5-8-24(23)19-37-28/h4-5,7-8,15-22H,6,9-14H2,1-3H3,(H,36,46)(H,38,45)(H,39,48)(H,40,47)
InChIKeySZLVDTMOAAYYMF-UHFFFAOYSA-N
XLogP3.46
TPSA156.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.76
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (CID 10886888) is N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cn2C)cc1C(=O)NCCCN1CCOCC1.
What is the InChIKey of N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The InChIKey is SZLVDTMOAAYYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9O5/c1-41-21-26(16-29(41)33(46)36-9-6-10-44-11-13-49-14-12-44)39-35(48)31-18-27(22-43(31)3)40-34(47)30-17-25(20-42(30)2)38-32(45)28-15-23-7-4-5-8-24(23)19-37-28/h4-5,7-8,15-22H,6,9-14H2,1-3H3,(H,36,46)(H,38,45)(H,39,48)(H,40,47).
What are the key properties of N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide has a molecular weight of 665.76 g/mol, XLogP of 3.46, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 10886888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).