N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

C22H29N3O3 — CID 110134078

IUPACN-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCOc1ccc([C@H]2C[C@@H](NC(C)=O)[C@@H]3CCCC[C@H]3O2)cc1Cn1ccnc1
InChIInChI=1S/C22H29N3O3/c1-15(26)24-19-12-22(28-21-6-4-3-5-18(19)21)16-7-8-20(27-2)17(11-16)13-25-10-9-23-14-25/h7-11,14,18-19,21-22H,3-6,12-13H2,1-2H3,(H,24,26)/t18-,19+,21+,22+/m0/s1
InChIKeyHANMSCPLELBMMB-YVNJGZBMSA-N
MW383.49 g/mol
LogP3.46
Rot. Bonds5

About N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide

N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (PubChem CID 110134078) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
PubChem CID110134078
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide
SMILESCOc1ccc([C@H]2C[C@@H](NC(C)=O)[C@@H]3CCCC[C@H]3O2)cc1Cn1ccnc1
InChIInChI=1S/C22H29N3O3/c1-15(26)24-19-12-22(28-21-6-4-3-5-18(19)21)16-7-8-20(27-2)17(11-16)13-25-10-9-23-14-25/h7-11,14,18-19,21-22H,3-6,12-13H2,1-2H3,(H,24,26)/t18-,19+,21+,22+/m0/s1
InChIKeyHANMSCPLELBMMB-YVNJGZBMSA-N
XLogP3.46
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide (CID 110134078) is N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is COc1ccc([C@H]2C[C@@H](NC(C)=O)[C@@H]3CCCC[C@H]3O2)cc1Cn1ccnc1.
What is the InChIKey of N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
The InChIKey is HANMSCPLELBMMB-YVNJGZBMSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-15(26)24-19-12-22(28-21-6-4-3-5-18(19)21)16-7-8-20(27-2)17(11-16)13-25-10-9-23-14-25/h7-11,14,18-19,21-22H,3-6,12-13H2,1-2H3,(H,24,26)/t18-,19+,21+,22+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide?
N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide has a molecular weight of 383.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,8aR)-2-[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 110134078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).