(3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone

C22H32N6O — CID 20912572

IUPAC(3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
SMILESCC1CCCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)C1
InChIInChI=1S/C22H32N6O/c1-16-6-5-10-27(14-16)22(29)17-8-12-26(13-9-17)20-19-21(24-15-23-20)28-11-4-2-3-7-18(28)25-19/h15-17H,2-14H2,1H3
InChIKeyLDRZZCIYRDRBKP-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.03
Rot. Bonds2

About (3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone

(3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone (PubChem CID 20912572) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is (3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
PubChem CID20912572
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name(3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
SMILESCC1CCCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)C1
InChIInChI=1S/C22H32N6O/c1-16-6-5-10-27(14-16)22(29)17-8-12-26(13-9-17)20-19-21(24-15-23-20)28-11-4-2-3-7-18(28)25-19/h15-17H,2-14H2,1H3
InChIKeyLDRZZCIYRDRBKP-UHFFFAOYSA-N
XLogP3.03
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of (3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone (CID 20912572) is (3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for (3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone is CC1CCCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)C1.
What is the InChIKey of (3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
The InChIKey is LDRZZCIYRDRBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-16-6-5-10-27(14-16)22(29)17-8-12-26(13-9-17)20-19-21(24-15-23-20)28-11-4-2-3-7-18(28)25-19/h15-17H,2-14H2,1H3.
What are the key properties of (3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone?
(3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone has a molecular weight of 396.54 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 20912572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).