N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide

C45H41N7O2 — CID 134370101

IUPACN-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide
SMILESO=C(CCc1ccccc1)NCc1cccc(-c2cn3c(n2)C(C2CCc4nc(-c5cccc(CNC(=O)c6cccc7cccnc67)c5)cn42)CC3)c1
InChIInChI=1S/C45H41N7O2/c53-42(20-17-30-8-2-1-3-9-30)47-26-31-10-4-13-34(24-31)38-28-51-23-21-36(44(51)50-38)40-18-19-41-49-39(29-52(40)41)35-14-5-11-32(25-35)27-48-45(54)37-16-6-12-33-15-7-22-46-43(33)37/h1-16,22,24-25,28-29,36,40H,17-21,23,26-27H2,(H,47,53)(H,48,54)
InChIKeyQQIQFWZYKSJWNL-UHFFFAOYSA-N
MW711.87 g/mol
LogP7.82
Rot. Bonds11

About N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide

N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide (PubChem CID 134370101) has the molecular formula C45H41N7O2 and a molecular weight of 711.87 g/mol. Its IUPAC name is N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide
PubChem CID134370101
Molecular FormulaC45H41N7O2
Molecular Weight711.87 g/mol
Exact Mass711.33
IUPAC NameN-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide
SMILESO=C(CCc1ccccc1)NCc1cccc(-c2cn3c(n2)C(C2CCc4nc(-c5cccc(CNC(=O)c6cccc7cccnc67)c5)cn42)CC3)c1
InChIInChI=1S/C45H41N7O2/c53-42(20-17-30-8-2-1-3-9-30)47-26-31-10-4-13-34(24-31)38-28-51-23-21-36(44(51)50-38)40-18-19-41-49-39(29-52(40)41)35-14-5-11-32(25-35)27-48-45(54)37-16-6-12-33-15-7-22-46-43(33)37/h1-16,22,24-25,28-29,36,40H,17-21,23,26-27H2,(H,47,53)(H,48,54)
InChIKeyQQIQFWZYKSJWNL-UHFFFAOYSA-N
XLogP7.82
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide?
The IUPAC name of N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide (CID 134370101) is N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide?
The canonical SMILES for N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide is O=C(CCc1ccccc1)NCc1cccc(-c2cn3c(n2)C(C2CCc4nc(-c5cccc(CNC(=O)c6cccc7cccnc67)c5)cn42)CC3)c1.
What is the InChIKey of N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide?
The InChIKey is QQIQFWZYKSJWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N7O2/c53-42(20-17-30-8-2-1-3-9-30)47-26-31-10-4-13-34(24-31)38-28-51-23-21-36(44(51)50-38)40-18-19-41-49-39(29-52(40)41)35-14-5-11-32(25-35)27-48-45(54)37-16-6-12-33-15-7-22-46-43(33)37/h1-16,22,24-25,28-29,36,40H,17-21,23,26-27H2,(H,47,53)(H,48,54).
What are the key properties of N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide?
N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide has a molecular weight of 711.87 g/mol, XLogP of 7.82, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[5-[2-[3-[(3-phenylpropanoylamino)methyl]phenyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-7-yl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl]phenyl]methyl]quinoline-8-carboxamide is sourced from PubChem (CID 134370101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).