benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate

C30H32N6O4 — CID 135971425

IUPACbenzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate
SMILESCN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C30H32N6O4/c1-35(2)16-17-39-24-12-13-25-22(18-24)14-15-36-29(33-25)26(28(31)37)27(34-36)21-8-10-23(11-9-21)32-30(38)40-19-20-6-4-3-5-7-20/h3-13,18,33H,14-17,19H2,1-2H3,(H2,31,37)(H,32,38)
InChIKeyGEMHYHOQPVZACM-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.64
Rot. Bonds9

About benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate

benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate (PubChem CID 135971425) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate
PubChem CID135971425
Molecular FormulaC30H32N6O4
Molecular Weight540.62 g/mol
Exact Mass540.25
IUPAC Namebenzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate
SMILESCN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c(C(N)=O)c1N2
InChIInChI=1S/C30H32N6O4/c1-35(2)16-17-39-24-12-13-25-22(18-24)14-15-36-29(33-25)26(28(31)37)27(34-36)21-8-10-23(11-9-21)32-30(38)40-19-20-6-4-3-5-7-20/h3-13,18,33H,14-17,19H2,1-2H3,(H2,31,37)(H,32,38)
InChIKeyGEMHYHOQPVZACM-UHFFFAOYSA-N
XLogP4.64
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate (CID 135971425) is benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate is CN(C)CCOc1ccc2c(c1)CCn1nc(-c3ccc(NC(=O)OCc4ccccc4)cc3)c(C(N)=O)c1N2.
What is the InChIKey of benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate?
The InChIKey is GEMHYHOQPVZACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-35(2)16-17-39-24-12-13-25-22(18-24)14-15-36-29(33-25)26(28(31)37)27(34-36)21-8-10-23(11-9-21)32-30(38)40-19-20-6-4-3-5-7-20/h3-13,18,33H,14-17,19H2,1-2H3,(H2,31,37)(H,32,38).
What are the key properties of benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate?
benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate has a molecular weight of 540.62 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[1-carbamoyl-8-[2-(dimethylamino)ethoxy]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-2-yl]phenyl]carbamate is sourced from PubChem (CID 135971425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).