N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide

C25H28N6O3 — CID 157371758

IUPACN-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide
SMILESCn1c(C(=O)NCC2CC2)nc2c(N3CCC4(CC3)CC(=O)Cc3ccccc3O4)ncnc21
InChIInChI=1S/C25H28N6O3/c1-30-21-20(29-23(30)24(33)26-14-16-6-7-16)22(28-15-27-21)31-10-8-25(9-11-31)13-18(32)12-17-4-2-3-5-19(17)34-25/h2-5,15-16H,6-14H2,1H3,(H,26,33)
InChIKeyBJVQVLBQGRPLPD-UHFFFAOYSA-N
MW460.54 g/mol
LogP2.44
Rot. Bonds4

About N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide

N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide (PubChem CID 157371758) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide
PubChem CID157371758
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide
SMILESCn1c(C(=O)NCC2CC2)nc2c(N3CCC4(CC3)CC(=O)Cc3ccccc3O4)ncnc21
InChIInChI=1S/C25H28N6O3/c1-30-21-20(29-23(30)24(33)26-14-16-6-7-16)22(28-15-27-21)31-10-8-25(9-11-31)13-18(32)12-17-4-2-3-5-19(17)34-25/h2-5,15-16H,6-14H2,1H3,(H,26,33)
InChIKeyBJVQVLBQGRPLPD-UHFFFAOYSA-N
XLogP2.44
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide (CID 157371758) is N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide is Cn1c(C(=O)NCC2CC2)nc2c(N3CCC4(CC3)CC(=O)Cc3ccccc3O4)ncnc21.
What is the InChIKey of N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide?
The InChIKey is BJVQVLBQGRPLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-30-21-20(29-23(30)24(33)26-14-16-6-7-16)22(28-15-27-21)31-10-8-25(9-11-31)13-18(32)12-17-4-2-3-5-19(17)34-25/h2-5,15-16H,6-14H2,1H3,(H,26,33).
What are the key properties of N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide?
N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-9-methyl-6-(4-oxospiro[3,5-dihydro-1-benzoxepine-2,4'-piperidine]-1'-yl)purine-8-carboxamide is sourced from PubChem (CID 157371758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).