(2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

C20H31N3O2 — CID 177178606

IUPAC(2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCC1CCN(c2ccc3c(c2)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C3)C1
InChIInChI=1S/C20H31N3O2/c1-13(2)19-20(25)21-16(12-24)9-15-5-6-17(10-18(15)22(19)4)23-8-7-14(3)11-23/h5-6,10,13-14,16,19,24H,7-9,11-12H2,1-4H3,(H,21,25)/t14?,16-,19-/m1/s1
InChIKeyNHMPTNCANAEHOS-JDQGPONISA-N
MW345.49 g/mol
LogP2.03
Rot. Bonds3

About (2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one

(2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (PubChem CID 177178606) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.

Molecular Properties

Compound Name(2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
PubChem CID177178606
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one
SMILESCC1CCN(c2ccc3c(c2)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C3)C1
InChIInChI=1S/C20H31N3O2/c1-13(2)19-20(25)21-16(12-24)9-15-5-6-17(10-18(15)22(19)4)23-8-7-14(3)11-23/h5-6,10,13-14,16,19,24H,7-9,11-12H2,1-4H3,(H,21,25)/t14?,16-,19-/m1/s1
InChIKeyNHMPTNCANAEHOS-JDQGPONISA-N
XLogP2.03
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The IUPAC name of (2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one (CID 177178606) is (2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one.
What is the SMILES notation for (2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The canonical SMILES for (2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is CC1CCN(c2ccc3c(c2)N(C)[C@H](C(C)C)C(=O)N[C@@H](CO)C3)C1.
What is the InChIKey of (2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
The InChIKey is NHMPTNCANAEHOS-JDQGPONISA-N. The full InChI is InChI=1S/C20H31N3O2/c1-13(2)19-20(25)21-16(12-24)9-15-5-6-17(10-18(15)22(19)4)23-8-7-14(3)11-23/h5-6,10,13-14,16,19,24H,7-9,11-12H2,1-4H3,(H,21,25)/t14?,16-,19-/m1/s1.
What are the key properties of (2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one?
(2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one has a molecular weight of 345.49 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(hydroxymethyl)-1-methyl-9-(3-methylpyrrolidin-1-yl)-2-propan-2-yl-2,4,5,6-tetrahydro-1,4-benzodiazocin-3-one is sourced from PubChem (CID 177178606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).