N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide

C29H33N5O4S — CID 66980717

IUPACN-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide
SMILESCN(C)C1CCN(C(=O)c2ccc3c(c2)NC(=O)c2ccc(-c4ccccc4N(C)S(C)(=O)=O)cc2N3)CC1
InChIInChI=1S/C29H33N5O4S/c1-32(2)21-13-15-34(16-14-21)29(36)20-10-12-24-26(18-20)31-28(35)23-11-9-19(17-25(23)30-24)22-7-5-6-8-27(22)33(3)39(4,37)38/h5-12,17-18,21,30H,13-16H2,1-4H3,(H,31,35)
InChIKeyIEAKTBCDCLCZEX-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.22
Rot. Bonds5

About N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide

N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 66980717) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID66980717
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC NameN-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide
SMILESCN(C)C1CCN(C(=O)c2ccc3c(c2)NC(=O)c2ccc(-c4ccccc4N(C)S(C)(=O)=O)cc2N3)CC1
InChIInChI=1S/C29H33N5O4S/c1-32(2)21-13-15-34(16-14-21)29(36)20-10-12-24-26(18-20)31-28(35)23-11-9-19(17-25(23)30-24)22-7-5-6-8-27(22)33(3)39(4,37)38/h5-12,17-18,21,30H,13-16H2,1-4H3,(H,31,35)
InChIKeyIEAKTBCDCLCZEX-UHFFFAOYSA-N
XLogP4.22
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide (CID 66980717) is N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide is CN(C)C1CCN(C(=O)c2ccc3c(c2)NC(=O)c2ccc(-c4ccccc4N(C)S(C)(=O)=O)cc2N3)CC1.
What is the InChIKey of N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is IEAKTBCDCLCZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-32(2)21-13-15-34(16-14-21)29(36)20-10-12-24-26(18-20)31-28(35)23-11-9-19(17-25(23)30-24)22-7-5-6-8-27(22)33(3)39(4,37)38/h5-12,17-18,21,30H,13-16H2,1-4H3,(H,31,35).
What are the key properties of N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide?
N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 547.68 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(dimethylamino)piperidine-1-carbonyl]-6-oxo-5,11-dihydrobenzo[b][1,4]benzodiazepin-9-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 66980717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).