tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate

C33H43N7O6S — CID 171640484

IUPACtert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate
SMILESCN(C)C(=O)c1cc2n(n1)CCCN(c1nc(S(C)(=O)=O)nc3c1COC1(C3)c3cc(NC(=O)OC(C)(C)C)ccc3CC1(C)C)C2
InChIInChI=1S/C33H43N7O6S/c1-31(2,3)46-30(42)34-21-11-10-20-16-32(4,5)33(24(20)14-21)17-26-23(19-45-33)27(36-29(35-26)47(8,43)44)39-12-9-13-40-22(18-39)15-25(37-40)28(41)38(6)7/h10-11,14-15H,9,12-13,16-19H2,1-8H3,(H,34,42)
InChIKeyFXFDAJIYSQODME-UHFFFAOYSA-N
MW665.82 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate

tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate (PubChem CID 171640484) has the molecular formula C33H43N7O6S and a molecular weight of 665.82 g/mol. Its IUPAC name is tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate
PubChem CID171640484
Molecular FormulaC33H43N7O6S
Molecular Weight665.82 g/mol
Exact Mass665.30
IUPAC Nametert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate
SMILESCN(C)C(=O)c1cc2n(n1)CCCN(c1nc(S(C)(=O)=O)nc3c1COC1(C3)c3cc(NC(=O)OC(C)(C)C)ccc3CC1(C)C)C2
InChIInChI=1S/C33H43N7O6S/c1-31(2,3)46-30(42)34-21-11-10-20-16-32(4,5)33(24(20)14-21)17-26-23(19-45-33)27(36-29(35-26)47(8,43)44)39-12-9-13-40-22(18-39)15-25(37-40)28(41)38(6)7/h10-11,14-15H,9,12-13,16-19H2,1-8H3,(H,34,42)
InChIKeyFXFDAJIYSQODME-UHFFFAOYSA-N
XLogP4.09
TPSA148.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4'-chloro-4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-methylsulfonylspiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate
CID 171640644
tert-butyl 4-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 164798992
5-[(4S)-6-amino-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,3-dihydroisochromene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171641029
tert-butyl N-[4'-chloro-1'-fluoro-2-methylsulfonyl-4-(1,4-oxazepan-4-yl)spiro[5,8-dihydropyrano[4,3-d]pyrimidine-7,8'-6,7-dihydro-5H-naphthalene]-2'-yl]carbamate
CID 171640793
5-[5-chloro-6-hydroxy-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 170422894
5-[6-bromo-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171641032
5-[5-amino-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 171640475
7-hydroxy-N,N,5,7-tetramethyl-6,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176852737
5-[6-amino-5-cyano-2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-1-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 176712333
5-[7-(difluoromethoxy)-2'-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 174154291
5-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 169126380
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate?
The IUPAC name of tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate (CID 171640484) is tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate is CN(C)C(=O)c1cc2n(n1)CCCN(c1nc(S(C)(=O)=O)nc3c1COC1(C3)c3cc(NC(=O)OC(C)(C)C)ccc3CC1(C)C)C2.
What is the InChIKey of tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate?
The InChIKey is FXFDAJIYSQODME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O6S/c1-31(2,3)46-30(42)34-21-11-10-20-16-32(4,5)33(24(20)14-21)17-26-23(19-45-33)27(36-29(35-26)47(8,43)44)39-12-9-13-40-22(18-39)15-25(37-40)28(41)38(6)7/h10-11,14-15H,9,12-13,16-19H2,1-8H3,(H,34,42).
What are the key properties of tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate?
tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate has a molecular weight of 665.82 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4'-[2-(dimethylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2,2-dimethyl-2'-methylsulfonylspiro[1H-indene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-yl]carbamate is sourced from PubChem (CID 171640484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).