1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide

C19H27N3O5 — CID 74442661

IUPAC1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2C3OCC(O3)C(NCc3ccccc3O)C2O)CC1
InChIInChI=1S/C19H27N3O5/c20-18(25)11-5-7-22(8-6-11)16-17(24)15(14-10-26-19(16)27-14)21-9-12-3-1-2-4-13(12)23/h1-4,11,14-17,19,21,23-24H,5-10H2,(H2,20,25)
InChIKeyNAMJLSZEXJBDMC-UHFFFAOYSA-N
MW377.44 g/mol
LogP-0.47
Rot. Bonds5

About 1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide

1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide (PubChem CID 74442661) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
PubChem CID74442661
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2C3OCC(O3)C(NCc3ccccc3O)C2O)CC1
InChIInChI=1S/C19H27N3O5/c20-18(25)11-5-7-22(8-6-11)16-17(24)15(14-10-26-19(16)27-14)21-9-12-3-1-2-4-13(12)23/h1-4,11,14-17,19,21,23-24H,5-10H2,(H2,20,25)
InChIKeyNAMJLSZEXJBDMC-UHFFFAOYSA-N
XLogP-0.47
TPSA117.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(furan-2-ylmethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 74577289
1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 28960500
1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 28960538
1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone
CID 74577164
(1S,2S,3S,4R,5R)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338230
(1S,2S,3S,4R,5R)-2-[(2-methoxyphenyl)methylamino]-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960448
1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-ethylurea
CID 74419458
1-[4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419460
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 162797093
(1R,2S,3S,4S,5R)-2-[(4-fluorophenyl)methylamino]-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163181781
(1S,2S,3S,4R,5R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 45360555
4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419548

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide (CID 74442661) is 1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2C3OCC(O3)C(NCc3ccccc3O)C2O)CC1.
What is the InChIKey of 1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The InChIKey is NAMJLSZEXJBDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c20-18(25)11-5-7-22(8-6-11)16-17(24)15(14-10-26-19(16)27-14)21-9-12-3-1-2-4-13(12)23/h1-4,11,14-17,19,21,23-24H,5-10H2,(H2,20,25).
What are the key properties of 1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide has a molecular weight of 377.44 g/mol, XLogP of -0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 74442661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).