2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

C21H31N3O4 — CID 72880630

IUPAC2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(=O)cc(C(=O)N2CCC3(CCC(=O)N(CCCN(C)C)C3)CC2)o1
InChIInChI=1S/C21H31N3O4/c1-16-13-17(25)14-18(28-16)20(27)23-11-7-21(8-12-23)6-5-19(26)24(15-21)10-4-9-22(2)3/h13-14H,4-12,15H2,1-3H3
InChIKeyAKKKQQMQYRCILU-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.74
Rot. Bonds5

About 2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72880630) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72880630
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1cc(=O)cc(C(=O)N2CCC3(CCC(=O)N(CCCN(C)C)C3)CC2)o1
InChIInChI=1S/C21H31N3O4/c1-16-13-17(25)14-18(28-16)20(27)23-11-7-21(8-12-23)6-5-19(26)24(15-21)10-4-9-22(2)3/h13-14H,4-12,15H2,1-3H3
InChIKeyAKKKQQMQYRCILU-UHFFFAOYSA-N
XLogP1.74
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72880630) is 2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is Cc1cc(=O)cc(C(=O)N2CCC3(CCC(=O)N(CCCN(C)C)C3)CC2)o1.
What is the InChIKey of 2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is AKKKQQMQYRCILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-16-13-17(25)14-18(28-16)20(27)23-11-7-21(8-12-23)6-5-19(26)24(15-21)10-4-9-22(2)3/h13-14H,4-12,15H2,1-3H3.
What are the key properties of 2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one?
2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 389.50 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propyl]-9-(6-methyl-4-oxopyran-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72880630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).