N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C24H32N4O2 — CID 91668969

IUPACN-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)CC4CC4)n3)C2)cc1
InChIInChI=1S/C24H32N4O2/c1-17(25-18(2)29)20-9-11-21(12-10-20)30-22-13-14-28(16-22)24-6-4-5-23(26-24)27(3)15-19-7-8-19/h4-6,9-12,17,19,22H,7-8,13-16H2,1-3H3,(H,25,29)/t17-,22+/m0/s1
InChIKeyAOECVZNPOYLIIF-HTAPYJJXSA-N
MW408.55 g/mol
LogP3.78
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668969) has the molecular formula C24H32N4O2 and a molecular weight of 408.55 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91668969
Molecular FormulaC24H32N4O2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)CC4CC4)n3)C2)cc1
InChIInChI=1S/C24H32N4O2/c1-17(25-18(2)29)20-9-11-21(12-10-20)30-22-13-14-28(16-22)24-6-4-5-23(26-24)27(3)15-19-7-8-19/h4-6,9-12,17,19,22H,7-8,13-16H2,1-3H3,(H,25,29)/t17-,22+/m0/s1
InChIKeyAOECVZNPOYLIIF-HTAPYJJXSA-N
XLogP3.78
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668969) is N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(N(C)CC4CC4)n3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is AOECVZNPOYLIIF-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H32N4O2/c1-17(25-18(2)29)20-9-11-21(12-10-20)30-22-13-14-28(16-22)24-6-4-5-23(26-24)27(3)15-19-7-8-19/h4-6,9-12,17,19,22H,7-8,13-16H2,1-3H3,(H,25,29)/t17-,22+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 408.55 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[6-[cyclopropylmethyl(methyl)amino]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).