8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one

C53H62Cl2N10O4 — CID 159250050

IUPAC8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one
SMILESCC(C)Nc1cc(-c2cc3n(c2)CC2(CN(C)C2)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1.CC(C)Nc1cc(-c2cc3n(c2)CC2(CNC2)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1
InChIInChI=1S/C27H32ClN5O2.C26H30ClN5O2/c1-18(2)30-25-9-22(23(28)10-29-25)21-8-24-26(35)33(11-19-6-4-5-7-20(19)13-34)17-27(14-31(3)15-27)16-32(24)12-21;1-17(2)30-24-8-21(22(27)9-29-24)20-7-23-25(34)32(10-18-5-3-4-6-19(18)12-33)16-26(13-28-14-26)15-31(23)11-20/h4-10,12,18,34H,11,13-17H2,1-3H3,(H,29,30);3-9,11,17,28,33H,10,12-16H2,1-2H3,(H,29,30)
InChIKeyKVEHWMVBAWSBSE-UHFFFAOYSA-N
MW974.05 g/mol
LogP7.87
Rot. Bonds12

About 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one

8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one (PubChem CID 159250050) has the molecular formula C53H62Cl2N10O4 and a molecular weight of 974.05 g/mol. Its IUPAC name is 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one.

Molecular Properties

Compound Name8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one
PubChem CID159250050
Molecular FormulaC53H62Cl2N10O4
Molecular Weight974.05 g/mol
Exact Mass972.43
IUPAC Name8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one
SMILESCC(C)Nc1cc(-c2cc3n(c2)CC2(CN(C)C2)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1.CC(C)Nc1cc(-c2cc3n(c2)CC2(CNC2)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1
InChIInChI=1S/C27H32ClN5O2.C26H30ClN5O2/c1-18(2)30-25-9-22(23(28)10-29-25)21-8-24-26(35)33(11-19-6-4-5-7-20(19)13-34)17-27(14-31(3)15-27)16-32(24)12-21;1-17(2)30-24-8-21(22(27)9-29-24)20-7-23-25(34)32(10-18-5-3-4-6-19(18)12-33)16-26(13-28-14-26)15-31(23)11-20/h4-10,12,18,34H,11,13-17H2,1-3H3,(H,29,30);3-9,11,17,28,33H,10,12-16H2,1-2H3,(H,29,30)
InChIKeyKVEHWMVBAWSBSE-UHFFFAOYSA-N
XLogP7.87
TPSA156.05 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.05
LogP ≤ 57.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one?
The IUPAC name of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one (CID 159250050) is 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one.
What is the SMILES notation for 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one?
The canonical SMILES for 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one is CC(C)Nc1cc(-c2cc3n(c2)CC2(CN(C)C2)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1.CC(C)Nc1cc(-c2cc3n(c2)CC2(CNC2)CN(Cc2ccccc2CO)C3=O)c(Cl)cn1.
What is the InChIKey of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one?
The InChIKey is KVEHWMVBAWSBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2.C26H30ClN5O2/c1-18(2)30-25-9-22(23(28)10-29-25)21-8-24-26(35)33(11-19-6-4-5-7-20(19)13-34)17-27(14-31(3)15-27)16-32(24)12-21;1-17(2)30-24-8-21(22(27)9-29-24)20-7-23-25(34)32(10-18-5-3-4-6-19(18)12-33)16-26(13-28-14-26)15-31(23)11-20/h4-10,12,18,34H,11,13-17H2,1-3H3,(H,29,30);3-9,11,17,28,33H,10,12-16H2,1-2H3,(H,29,30).
What are the key properties of 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one?
8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one has a molecular weight of 974.05 g/mol, XLogP of 7.87, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]-1'-methylspiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one;8-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-2-[[2-(hydroxymethyl)phenyl]methyl]spiro[3,5-dihydropyrrolo[1,2-a][1,4]diazepine-4,3'-azetidine]-1-one is sourced from PubChem (CID 159250050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).