methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate

C24H38N4O3 — CID 71288842

IUPACmethyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CCNc2ccc(N3CC[C@@H](N4CCC[C@H]4C)C3)nc2C)CCOCC1
InChIInChI=1S/C24H38N4O3/c1-18-5-4-13-28(18)20-8-14-27(17-20)22-7-6-21(19(2)26-22)25-12-9-24(23(29)30-3)10-15-31-16-11-24/h6-7,18,20,25H,4-5,8-17H2,1-3H3/t18-,20-/m1/s1
InChIKeyUONTVEANDRSOBW-UYAOXDASSA-N
MW430.59 g/mol
LogP3.22
Rot. Bonds7

About methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate

methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate (PubChem CID 71288842) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate
PubChem CID71288842
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Namemethyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate
SMILESCOC(=O)C1(CCNc2ccc(N3CC[C@@H](N4CCC[C@H]4C)C3)nc2C)CCOCC1
InChIInChI=1S/C24H38N4O3/c1-18-5-4-13-28(18)20-8-14-27(17-20)22-7-6-21(19(2)26-22)25-12-9-24(23(29)30-3)10-15-31-16-11-24/h6-7,18,20,25H,4-5,8-17H2,1-3H3/t18-,20-/m1/s1
InChIKeyUONTVEANDRSOBW-UYAOXDASSA-N
XLogP3.22
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate (CID 71288842) is methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate is COC(=O)C1(CCNc2ccc(N3CC[C@@H](N4CCC[C@H]4C)C3)nc2C)CCOCC1.
What is the InChIKey of methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate?
The InChIKey is UONTVEANDRSOBW-UYAOXDASSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-18-5-4-13-28(18)20-8-14-27(17-20)22-7-6-21(19(2)26-22)25-12-9-24(23(29)30-3)10-15-31-16-11-24/h6-7,18,20,25H,4-5,8-17H2,1-3H3/t18-,20-/m1/s1.
What are the key properties of methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate?
methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate has a molecular weight of 430.59 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-methyl-6-[(3R)-3-[(2R)-2-methylpyrrolidin-1-yl]pyrrolidin-1-yl]-3-pyridinyl]amino]ethyl]oxane-4-carboxylate is sourced from PubChem (CID 71288842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).