(4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C27H32N8O — CID 176983328

IUPAC(4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4CCN3CCNCC3)c2N1
InChIInChI=1S/C27H32N8O/c1-18-14-25(36)31-23-5-3-4-21(27(23)30-18)19-6-7-24-22(15-19)26(20-16-29-33(2)17-20)32-35(24)13-12-34-10-8-28-9-11-34/h3-7,15-18,28,30H,8-14H2,1-2H3,(H,31,36)/t18-/m1/s1
InChIKeySZRJPXLOZRFQHK-GOSISDBHSA-N
MW484.61 g/mol
LogP3.15
Rot. Bonds5

About (4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 176983328) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is (4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID176983328
Molecular FormulaC27H32N8O
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name(4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4CCN3CCNCC3)c2N1
InChIInChI=1S/C27H32N8O/c1-18-14-25(36)31-23-5-3-4-21(27(23)30-18)19-6-7-24-22(15-19)26(20-16-29-33(2)17-20)32-35(24)13-12-34-10-8-28-9-11-34/h3-7,15-18,28,30H,8-14H2,1-2H3,(H,31,36)/t18-/m1/s1
InChIKeySZRJPXLOZRFQHK-GOSISDBHSA-N
XLogP3.15
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 176983328) is (4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4CCN3CCNCC3)c2N1.
What is the InChIKey of (4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is SZRJPXLOZRFQHK-GOSISDBHSA-N. The full InChI is InChI=1S/C27H32N8O/c1-18-14-25(36)31-23-5-3-4-21(27(23)30-18)19-6-7-24-22(15-19)26(20-16-29-33(2)17-20)32-35(24)13-12-34-10-8-28-9-11-34/h3-7,15-18,28,30H,8-14H2,1-2H3,(H,31,36)/t18-/m1/s1.
What are the key properties of (4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 484.61 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-6-[3-(1-methylpyrazol-4-yl)-1-(2-piperazin-1-ylethyl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 176983328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).