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

C32H40ClN7O6S — CID 171640644

IUPACtert-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
SMILESCN(C)C(=O)c1cc2n(n1)CCCN(c1nc(S(C)(=O)=O)nc3c1COC1(CCCc4c(Cl)cc(NC(=O)OC(C)(C)C)cc41)C3)C2
InChIInChI=1S/C32H40ClN7O6S/c1-31(2,3)46-30(42)34-19-13-23-21(24(33)14-19)9-7-10-32(23)16-26-22(18-45-32)27(36-29(35-26)47(6,43)44)39-11-8-12-40-20(17-39)15-25(37-40)28(41)38(4)5/h13-15H,7-12,16-18H2,1-6H3,(H,34,42)
InChIKeyKXYWISCKJXHVAD-UHFFFAOYSA-N
MW686.24 g/mol
LogP4.49
Rot. Bonds4

About 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

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 (PubChem CID 171640644) has the molecular formula C32H40ClN7O6S and a molecular weight of 686.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171640644
Molecular FormulaC32H40ClN7O6S
Molecular Weight686.24 g/mol
Exact Mass685.24
IUPAC Nametert-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
SMILESCN(C)C(=O)c1cc2n(n1)CCCN(c1nc(S(C)(=O)=O)nc3c1COC1(CCCc4c(Cl)cc(NC(=O)OC(C)(C)C)cc41)C3)C2
InChIInChI=1S/C32H40ClN7O6S/c1-31(2,3)46-30(42)34-19-13-23-21(24(33)14-19)9-7-10-32(23)16-26-22(18-45-32)27(36-29(35-26)47(6,43)44)39-11-8-12-40-20(17-39)15-25(37-40)28(41)38(4)5/h13-15H,7-12,16-18H2,1-6H3,(H,34,42)
InChIKeyKXYWISCKJXHVAD-UHFFFAOYSA-N
XLogP4.49
TPSA148.85 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.24
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)c1cc2n(n1)CCCN(c1nc(S(C)(=O)=O)nc3c1COC1(CCCc4c(Cl)cc(NC(=O)OC(C)(C)C)cc41)C3)C2.
What is the InChIKey of 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?
The InChIKey is KXYWISCKJXHVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN7O6S/c1-31(2,3)46-30(42)34-19-13-23-21(24(33)14-19)9-7-10-32(23)16-26-22(18-45-32)27(36-29(35-26)47(6,43)44)39-11-8-12-40-20(17-39)15-25(37-40)28(41)38(4)5/h13-15H,7-12,16-18H2,1-6H3,(H,34,42).
What are the key properties of 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?
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 has a molecular weight of 686.24 g/mol, XLogP of 4.49, 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'-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 is sourced from PubChem (CID 171640644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).