[(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone

C24H25N3O2 — CID 91800794

IUPAC[(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)[C@H]2C[C@@H]2CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C24H25N3O2/c1-29-22-10-6-7-18(13-22)24(28)23-14-19(23)15-27(16-20-8-2-4-11-25-20)17-21-9-3-5-12-26-21/h2-13,19,23H,14-17H2,1H3/t19-,23+/m1/s1
InChIKeyNCMIHZULIWOPEH-XXBNENTESA-N
MW387.48 g/mol
LogP4.01
Rot. Bonds9

About [(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone

[(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone (PubChem CID 91800794) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is [(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
PubChem CID91800794
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name[(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)[C@H]2C[C@@H]2CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C24H25N3O2/c1-29-22-10-6-7-18(13-22)24(28)23-14-19(23)15-27(16-20-8-2-4-11-25-20)17-21-9-3-5-12-26-21/h2-13,19,23H,14-17H2,1H3/t19-,23+/m1/s1
InChIKeyNCMIHZULIWOPEH-XXBNENTESA-N
XLogP4.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone (CID 91800794) is [(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)[C@H]2C[C@@H]2CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of [(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
The InChIKey is NCMIHZULIWOPEH-XXBNENTESA-N. The full InChI is InChI=1S/C24H25N3O2/c1-29-22-10-6-7-18(13-22)24(28)23-14-19(23)15-27(16-20-8-2-4-11-25-20)17-21-9-3-5-12-26-21/h2-13,19,23H,14-17H2,1H3/t19-,23+/m1/s1.
What are the key properties of [(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
[(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone has a molecular weight of 387.48 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[bis(pyridin-2-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 91800794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).