[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

C16H23Cl2N3O2 — CID 70731715

IUPAC[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(Cc2c(Cl)cncc2Cl)C[C@H]1CN1CCOCC1
InChIInChI=1S/C16H23Cl2N3O2/c17-15-5-19-6-16(18)14(15)10-21-8-12(13(9-21)11-22)7-20-1-3-23-4-2-20/h5-6,12-13,22H,1-4,7-11H2/t12-,13-/m1/s1
InChIKeyCJVDLSWOVBBSPQ-CHWSQXEVSA-N
MW360.29 g/mol
LogP1.76
Rot. Bonds5

About [(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 70731715) has the molecular formula C16H23Cl2N3O2 and a molecular weight of 360.29 g/mol. Its IUPAC name is [(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID70731715
Molecular FormulaC16H23Cl2N3O2
Molecular Weight360.29 g/mol
Exact Mass359.12
IUPAC Name[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(Cc2c(Cl)cncc2Cl)C[C@H]1CN1CCOCC1
InChIInChI=1S/C16H23Cl2N3O2/c17-15-5-19-6-16(18)14(15)10-21-8-12(13(9-21)11-22)7-20-1-3-23-4-2-20/h5-6,12-13,22H,1-4,7-11H2/t12-,13-/m1/s1
InChIKeyCJVDLSWOVBBSPQ-CHWSQXEVSA-N
XLogP1.76
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol (CID 70731715) is [(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol is OC[C@H]1CN(Cc2c(Cl)cncc2Cl)C[C@H]1CN1CCOCC1.
What is the InChIKey of [(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is CJVDLSWOVBBSPQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H23Cl2N3O2/c17-15-5-19-6-16(18)14(15)10-21-8-12(13(9-21)11-22)7-20-1-3-23-4-2-20/h5-6,12-13,22H,1-4,7-11H2/t12-,13-/m1/s1.
What are the key properties of [(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
[(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 360.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-[(3,5-dichloro-4-pyridinyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70731715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).