6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine

C29H33N7 — CID 66620578

IUPAC6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine
SMILESCN1Cc2cc(-c3cnc(C4CCCN4)[nH]3)ccc2-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2C1
InChIInChI=1S/C29H33N7/c1-36-16-20-12-18(26-14-32-28(34-26)24-4-2-10-30-24)6-8-22(20)23-9-7-19(13-21(23)17-36)27-15-33-29(35-27)25-5-3-11-31-25/h6-9,12-15,24-25,30-31H,2-5,10-11,16-17H2,1H3,(H,32,34)(H,33,35)
InChIKeyWJMWPQPAMABZEN-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.93
Rot. Bonds4

About 6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine

6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine (PubChem CID 66620578) has the molecular formula C29H33N7 and a molecular weight of 479.63 g/mol. Its IUPAC name is 6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine.

Molecular Properties

Compound Name6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine
PubChem CID66620578
Molecular FormulaC29H33N7
Molecular Weight479.63 g/mol
Exact Mass479.28
IUPAC Name6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine
SMILESCN1Cc2cc(-c3cnc(C4CCCN4)[nH]3)ccc2-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2C1
InChIInChI=1S/C29H33N7/c1-36-16-20-12-18(26-14-32-28(34-26)24-4-2-10-30-24)6-8-22(20)23-9-7-19(13-21(23)17-36)27-15-33-29(35-27)25-5-3-11-31-25/h6-9,12-15,24-25,30-31H,2-5,10-11,16-17H2,1H3,(H,32,34)(H,33,35)
InChIKeyWJMWPQPAMABZEN-UHFFFAOYSA-N
XLogP4.93
TPSA84.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine?
The IUPAC name of 6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine (CID 66620578) is 6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine.
What is the SMILES notation for 6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine?
The canonical SMILES for 6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine is CN1Cc2cc(-c3cnc(C4CCCN4)[nH]3)ccc2-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2C1.
What is the InChIKey of 6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine?
The InChIKey is WJMWPQPAMABZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7/c1-36-16-20-12-18(26-14-32-28(34-26)24-4-2-10-30-24)6-8-22(20)23-9-7-19(13-21(23)17-36)27-15-33-29(35-27)25-5-3-11-31-25/h6-9,12-15,24-25,30-31H,2-5,10-11,16-17H2,1H3,(H,32,34)(H,33,35).
What are the key properties of 6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine?
6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine has a molecular weight of 479.63 g/mol, XLogP of 4.93, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,9-bis(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-5,7-dihydrobenzo[d][2]benzazepine is sourced from PubChem (CID 66620578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).