N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide

C22H31N5O4 — CID 139534622

IUPACN-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCN2CCC3(CCNC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C22H31N5O4/c1-31-18-3-2-16(14-17(18)27-10-4-19(28)25-21(27)30)20(29)24-9-13-26-11-6-22(7-12-26)5-8-23-15-22/h2-3,14,23H,4-13,15H2,1H3,(H,24,29)(H,25,28,30)
InChIKeyVBSXFTBMGWNHSI-UHFFFAOYSA-N
MW429.52 g/mol
LogP0.95
Rot. Bonds6

About N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide

N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide (PubChem CID 139534622) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide
PubChem CID139534622
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC NameN-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCN2CCC3(CCNC3)CC2)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C22H31N5O4/c1-31-18-3-2-16(14-17(18)27-10-4-19(28)25-21(27)30)20(29)24-9-13-26-11-6-22(7-12-26)5-8-23-15-22/h2-3,14,23H,4-13,15H2,1H3,(H,24,29)(H,25,28,30)
InChIKeyVBSXFTBMGWNHSI-UHFFFAOYSA-N
XLogP0.95
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide?
The IUPAC name of N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide (CID 139534622) is N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide.
What is the SMILES notation for N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide?
The canonical SMILES for N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide is COc1ccc(C(=O)NCCN2CCC3(CCNC3)CC2)cc1N1CCC(=O)NC1=O.
What is the InChIKey of N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide?
The InChIKey is VBSXFTBMGWNHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-31-18-3-2-16(14-17(18)27-10-4-19(28)25-21(27)30)20(29)24-9-13-26-11-6-22(7-12-26)5-8-23-15-22/h2-3,14,23H,4-13,15H2,1H3,(H,24,29)(H,25,28,30).
What are the key properties of N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide?
N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide has a molecular weight of 429.52 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,8-diazaspiro[4.5]decan-8-yl)ethyl]-3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzamide is sourced from PubChem (CID 139534622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).