N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine

C29H35N7 — CID 130415094

IUPACN-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2ccc3c(c2)CN(C)Cc2cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc2-3)[nH]1
InChIInChI=1S/C29H35N7/c1-3-10-30-16-28-32-14-26(34-28)19-6-8-23-21(12-19)17-36(2)18-22-13-20(7-9-24(22)23)27-15-33-29(35-27)25-5-4-11-31-25/h6-9,12-15,25,30-31H,3-5,10-11,16-18H2,1-2H3,(H,32,34)(H,33,35)/t25-/m0/s1
InChIKeyLTTDZTVFQRHNSG-VWLOTQADSA-N
MW481.65 g/mol
LogP5.00
Rot. Bonds7

About N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine

N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine (PubChem CID 130415094) has the molecular formula C29H35N7 and a molecular weight of 481.65 g/mol. Its IUPAC name is N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
PubChem CID130415094
Molecular FormulaC29H35N7
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC NameN-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ncc(-c2ccc3c(c2)CN(C)Cc2cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc2-3)[nH]1
InChIInChI=1S/C29H35N7/c1-3-10-30-16-28-32-14-26(34-28)19-6-8-23-21(12-19)17-36(2)18-22-13-20(7-9-24(22)23)27-15-33-29(35-27)25-5-4-11-31-25/h6-9,12-15,25,30-31H,3-5,10-11,16-18H2,1-2H3,(H,32,34)(H,33,35)/t25-/m0/s1
InChIKeyLTTDZTVFQRHNSG-VWLOTQADSA-N
XLogP5.00
TPSA84.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine (CID 130415094) is N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine is CCCNCc1ncc(-c2ccc3c(c2)CN(C)Cc2cc(-c4cnc([C@@H]5CCCN5)[nH]4)ccc2-3)[nH]1.
What is the InChIKey of N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is LTTDZTVFQRHNSG-VWLOTQADSA-N. The full InChI is InChI=1S/C29H35N7/c1-3-10-30-16-28-32-14-26(34-28)19-6-8-23-21(12-19)17-36(2)18-22-13-20(7-9-24(22)23)27-15-33-29(35-27)25-5-4-11-31-25/h6-9,12-15,25,30-31H,3-5,10-11,16-18H2,1-2H3,(H,32,34)(H,33,35)/t25-/m0/s1.
What are the key properties of N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine?
N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 481.65 g/mol, XLogP of 5.00, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 130415094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).