1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide

C20H29N3O5 — CID 28960500

IUPAC1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CN[C@H]2[C@H](O)[C@@H](N3CCC(C(N)=O)CC3)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C20H29N3O5/c1-26-14-4-2-12(3-5-14)10-22-16-15-11-27-20(28-15)17(18(16)24)23-8-6-13(7-9-23)19(21)25/h2-5,13,15-18,20,22,24H,6-11H2,1H3,(H2,21,25)/t15-,16-,17-,18+,20-/m1/s1
InChIKeyGRMXINZTMXDWTK-YFYQMDMQSA-N
MW391.47 g/mol
LogP-0.16
Rot. Bonds6

About 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide

1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide (PubChem CID 28960500) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
PubChem CID28960500
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CN[C@H]2[C@H](O)[C@@H](N3CCC(C(N)=O)CC3)[C@@H]3OC[C@H]2O3)cc1
InChIInChI=1S/C20H29N3O5/c1-26-14-4-2-12(3-5-14)10-22-16-15-11-27-20(28-15)17(18(16)24)23-8-6-13(7-9-23)19(21)25/h2-5,13,15-18,20,22,24H,6-11H2,1H3,(H2,21,25)/t15-,16-,17-,18+,20-/m1/s1
InChIKeyGRMXINZTMXDWTK-YFYQMDMQSA-N
XLogP-0.16
TPSA106.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338224
4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577207
1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 74442661
1-[2-(furan-2-ylmethylamino)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 74577289
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
4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419548
1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-(phenylcarbamoylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 28960538
(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
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314377
1-[(1R,2S,3S,4S,5R)-3-hydroxy-4-(4-methylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 162796480
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 163148720
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The IUPAC name of 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) is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide is COc1ccc(CN[C@H]2[C@H](O)[C@@H](N3CCC(C(N)=O)CC3)[C@@H]3OC[C@H]2O3)cc1.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
The InChIKey is GRMXINZTMXDWTK-YFYQMDMQSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-26-14-4-2-12(3-5-14)10-22-16-15-11-27-20(28-15)17(18(16)24)23-8-6-13(7-9-23)19(21)25/h2-5,13,15-18,20,22,24H,6-11H2,1H3,(H2,21,25)/t15-,16-,17-,18+,20-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide?
1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide has a molecular weight of 391.47 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 28960500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).