N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide

C22H30N4O3 — CID 20864015

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide
SMILESCc1nc2c(c(C)c1CCC(=O)NCCC1=CCCCC1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H30N4O3/c1-14-17(10-11-18(27)23-13-12-16-8-6-5-7-9-16)15(2)24-20-19(14)21(28)26(4)22(29)25(20)3/h8H,5-7,9-13H2,1-4H3,(H,23,27)
InChIKeyWTYOTPGRXNSLAL-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.19
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide

N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide (PubChem CID 20864015) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide
PubChem CID20864015
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide
SMILESCc1nc2c(c(C)c1CCC(=O)NCCC1=CCCCC1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H30N4O3/c1-14-17(10-11-18(27)23-13-12-16-8-6-5-7-9-16)15(2)24-20-19(14)21(28)26(4)22(29)25(20)3/h8H,5-7,9-13H2,1-4H3,(H,23,27)
InChIKeyWTYOTPGRXNSLAL-UHFFFAOYSA-N
XLogP2.19
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide (CID 20864015) is N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide is Cc1nc2c(c(C)c1CCC(=O)NCCC1=CCCCC1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide?
The InChIKey is WTYOTPGRXNSLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14-17(10-11-18(27)23-13-12-16-8-6-5-7-9-16)15(2)24-20-19(14)21(28)26(4)22(29)25(20)3/h8H,5-7,9-13H2,1-4H3,(H,23,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide has a molecular weight of 398.51 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-(1,3,5,7-tetramethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 20864015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).