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

C24H25N3O2 — CID 91800795

IUPAC[(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)[C@H]2C[C@@H]2CN(Cc2cccnc2)Cc2cccnc2)c1
InChIInChI=1S/C24H25N3O2/c1-29-22-8-2-7-20(11-22)24(28)23-12-21(23)17-27(15-18-5-3-9-25-13-18)16-19-6-4-10-26-14-19/h2-11,13-14,21,23H,12,15-17H2,1H3/t21-,23+/m1/s1
InChIKeyFMXCBMMVHHAXQP-GGAORHGYSA-N
MW387.48 g/mol
LogP4.01
Rot. Bonds9

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

[(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone (PubChem CID 91800795) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is [(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
PubChem CID91800795
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name[(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)[C@H]2C[C@@H]2CN(Cc2cccnc2)Cc2cccnc2)c1
InChIInChI=1S/C24H25N3O2/c1-29-22-8-2-7-20(11-22)24(28)23-12-21(23)17-27(15-18-5-3-9-25-13-18)16-19-6-4-10-26-14-19/h2-11,13-14,21,23H,12,15-17H2,1H3/t21-,23+/m1/s1
InChIKeyFMXCBMMVHHAXQP-GGAORHGYSA-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-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
The IUPAC name of [(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone (CID 91800795) is [(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)[C@H]2C[C@@H]2CN(Cc2cccnc2)Cc2cccnc2)c1.
What is the InChIKey of [(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
The InChIKey is FMXCBMMVHHAXQP-GGAORHGYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-29-22-8-2-7-20(11-22)24(28)23-12-21(23)17-27(15-18-5-3-9-25-13-18)16-19-6-4-10-26-14-19/h2-11,13-14,21,23H,12,15-17H2,1H3/t21-,23+/m1/s1.
What are the key properties of [(1S,2S)-2-[[bis(pyridin-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone?
[(1S,2S)-2-[[bis(pyridin-3-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-3-ylmethyl)amino]methyl]cyclopropyl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 91800795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).