N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide

C21H32N4O4 — CID 122497796

IUPACN-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3cnc(OC(C)C)cc3n2C)CC1
InChIInChI=1S/C21H32N4O4/c1-13(2)28-20-10-19-18(11-22-20)24-21(25(19)5)29-17-8-6-16(7-9-17)27-12-14(3)23-15(4)26/h10-11,13-14,16-17H,6-9,12H2,1-5H3,(H,23,26)/t14-,16?,17?/m0/s1
InChIKeyXJWMDHXFDGRCIQ-OOHWJJMZSA-N
MW404.51 g/mol
LogP2.99
Rot. Bonds8

About N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide (PubChem CID 122497796) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
PubChem CID122497796
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC NameN-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CCC(Oc2nc3cnc(OC(C)C)cc3n2C)CC1
InChIInChI=1S/C21H32N4O4/c1-13(2)28-20-10-19-18(11-22-20)24-21(25(19)5)29-17-8-6-16(7-9-17)27-12-14(3)23-15(4)26/h10-11,13-14,16-17H,6-9,12H2,1-5H3,(H,23,26)/t14-,16?,17?/m0/s1
InChIKeyXJWMDHXFDGRCIQ-OOHWJJMZSA-N
XLogP2.99
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide (CID 122497796) is N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CCC(Oc2nc3cnc(OC(C)C)cc3n2C)CC1.
What is the InChIKey of N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
The InChIKey is XJWMDHXFDGRCIQ-OOHWJJMZSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-13(2)28-20-10-19-18(11-22-20)24-21(25(19)5)29-17-8-6-16(7-9-17)27-12-14(3)23-15(4)26/h10-11,13-14,16-17H,6-9,12H2,1-5H3,(H,23,26)/t14-,16?,17?/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide has a molecular weight of 404.51 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1-methyl-6-propan-2-yloxyimidazo[4,5-c]pyridin-2-yl)oxycyclohexyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).