(3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol

C18H24N4O2 — CID 155875838

IUPAC(3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(Cc2noc3c2CC(NCc2cccnc2)CC3)C1
InChIInChI=1S/C18H24N4O2/c23-15-5-7-22(11-15)12-17-16-8-14(3-4-18(16)24-21-17)20-10-13-2-1-6-19-9-13/h1-2,6,9,14-15,20,23H,3-5,7-8,10-12H2/t14?,15-/m1/s1
InChIKeyNOOFDQNPVPVFJE-YSSOQSIOSA-N
MW328.42 g/mol
LogP1.28
Rot. Bonds5

About (3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol

(3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol (PubChem CID 155875838) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is (3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
PubChem CID155875838
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name(3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(Cc2noc3c2CC(NCc2cccnc2)CC3)C1
InChIInChI=1S/C18H24N4O2/c23-15-5-7-22(11-15)12-17-16-8-14(3-4-18(16)24-21-17)20-10-13-2-1-6-19-9-13/h1-2,6,9,14-15,20,23H,3-5,7-8,10-12H2/t14?,15-/m1/s1
InChIKeyNOOFDQNPVPVFJE-YSSOQSIOSA-N
XLogP1.28
TPSA74.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

(3R)-1-[[5-[(3-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
CID 155878007
(3R)-1-[[5-(1,3-thiazol-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol
CID 155875501
N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]pyridine-3-carboxamide
CID 155875834
(2S)-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 30983305
N-[(2-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-amine
CID 155876398
1-N,4-N-bis(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
CID 139088209
1-N,3-N,5-N-tris(pyridin-3-ylmethyl)cyclohexane-1,3,5-triamine
CID 177421480
[5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanol
CID 155871563
1-[[2-[(pyridin-3-ylmethylamino)methyl]phenyl]methyl]piperidin-4-ol
CID 71977852
2-methyl-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]benzamide
CID 155871203
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
3-[(3-pyrazol-1-ylazetidin-1-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 126900333

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol (CID 155875838) is (3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol is O[C@@H]1CCN(Cc2noc3c2CC(NCc2cccnc2)CC3)C1.
What is the InChIKey of (3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
The InChIKey is NOOFDQNPVPVFJE-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H24N4O2/c23-15-5-7-22(11-15)12-17-16-8-14(3-4-18(16)24-21-17)20-10-13-2-1-6-19-9-13/h1-2,6,9,14-15,20,23H,3-5,7-8,10-12H2/t14?,15-/m1/s1.
What are the key properties of (3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol has a molecular weight of 328.42 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[5-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155875838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).