N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

C27H41N3O6 — CID 100977462

IUPACN-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OC2CCCCC2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1N1CCN(CCO)CC1
InChIInChI=1S/C27H41N3O6/c1-19(32)28-23-24(30-14-12-29(13-15-30)16-17-31)25-22(35-27(23)34-21-10-6-3-7-11-21)18-33-26(36-25)20-8-4-2-5-9-20/h2,4-5,8-9,21-27,31H,3,6-7,10-18H2,1H3,(H,28,32)/t22-,23-,24-,25-,26?,27-/m1/s1
InChIKeyHCHQADKUUSTPQR-UCOBTGRVSA-N
MW503.64 g/mol
LogP1.66
Rot. Bonds7

About N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide

N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (PubChem CID 100977462) has the molecular formula C27H41N3O6 and a molecular weight of 503.64 g/mol. Its IUPAC name is N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.

Molecular Properties

Compound NameN-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
PubChem CID100977462
Molecular FormulaC27H41N3O6
Molecular Weight503.64 g/mol
Exact Mass503.30
IUPAC NameN-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](OC2CCCCC2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1N1CCN(CCO)CC1
InChIInChI=1S/C27H41N3O6/c1-19(32)28-23-24(30-14-12-29(13-15-30)16-17-31)25-22(35-27(23)34-21-10-6-3-7-11-21)18-33-26(36-25)20-8-4-2-5-9-20/h2,4-5,8-9,21-27,31H,3,6-7,10-18H2,1H3,(H,28,32)/t22-,23-,24-,25-,26?,27-/m1/s1
InChIKeyHCHQADKUUSTPQR-UCOBTGRVSA-N
XLogP1.66
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 100983975
(2R,4aR,6S,7S,8R,8aS)-6-cyclohexyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 25232317
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
N-[(4aR,6S,7R,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14160808
N-[(2R,4aR,6S,7S,8R,8aS)-2-phenyl-6,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 71776403
N-(8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 4914413
N-[(2S,4aR,6S,7S,8S,8aR)-8-hydroxy-6-phenoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 7223160
[(4aR,6S,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 14483128
N-[(2R,4aS,6R,7S,8S,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 51378101
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 14560964
N-[(2S,4aR,7R,8R,8aS)-8-hydroxy-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 24773076

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The IUPAC name of N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide (CID 100977462) is N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide.
What is the SMILES notation for N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The canonical SMILES for N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is CC(=O)N[C@H]1[C@H](OC2CCCCC2)O[C@@H]2COC(c3ccccc3)O[C@H]2[C@@H]1N1CCN(CCO)CC1.
What is the InChIKey of N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
The InChIKey is HCHQADKUUSTPQR-UCOBTGRVSA-N. The full InChI is InChI=1S/C27H41N3O6/c1-19(32)28-23-24(30-14-12-29(13-15-30)16-17-31)25-22(35-27(23)34-21-10-6-3-7-11-21)18-33-26(36-25)20-8-4-2-5-9-20/h2,4-5,8-9,21-27,31H,3,6-7,10-18H2,1H3,(H,28,32)/t22-,23-,24-,25-,26?,27-/m1/s1.
What are the key properties of N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide?
N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide has a molecular weight of 503.64 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,7R,8R,8aS)-6-cyclohexyloxy-8-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide is sourced from PubChem (CID 100977462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).