[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone

C19H30N4O2 — CID 70722454

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)nc1
InChIInChI=1S/C19H30N4O2/c1-15-4-5-18(20-10-15)19(25)23-12-16(17(13-23)14-24)11-22-7-3-6-21(2)8-9-22/h4-5,10,16-17,24H,3,6-9,11-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyZRAAFGXOSFUWOB-IAGOWNOFSA-N
MW346.47 g/mol
LogP0.71
Rot. Bonds4

About [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone

[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone (PubChem CID 70722454) has the molecular formula C19H30N4O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone
PubChem CID70722454
Molecular FormulaC19H30N4O2
Molecular Weight346.47 g/mol
Exact Mass346.24
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)nc1
InChIInChI=1S/C19H30N4O2/c1-15-4-5-18(20-10-15)19(25)23-12-16(17(13-23)14-24)11-22-7-3-6-21(2)8-9-22/h4-5,10,16-17,24H,3,6-9,11-14H2,1-2H3/t16-,17-/m1/s1
InChIKeyZRAAFGXOSFUWOB-IAGOWNOFSA-N
XLogP0.71
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone (CID 70722454) is [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone is Cc1ccc(C(=O)N2C[C@@H](CN3CCCN(C)CC3)[C@@H](CO)C2)nc1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone?
The InChIKey is ZRAAFGXOSFUWOB-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15-4-5-18(20-10-15)19(25)23-12-16(17(13-23)14-24)11-22-7-3-6-21(2)8-9-22/h4-5,10,16-17,24H,3,6-9,11-14H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone?
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone has a molecular weight of 346.47 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2-pyridinyl)methanone is sourced from PubChem (CID 70722454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).