N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C23H30N4O4 — CID 172665565

IUPACN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3ccc(Cn4ccnc4)o3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C23H30N4O4/c1-15(28)25-20-8-17-10-27(11-18(17)9-22(20)30-13-16-2-3-16)23(29)21-5-4-19(31-21)12-26-7-6-24-14-26/h4-7,14,16-18,20,22H,2-3,8-13H2,1H3,(H,25,28)/t17-,18+,20-,22-/m1/s1
InChIKeyFCBJWSMDLMACRF-BAYUQKDNSA-N
MW426.52 g/mol
LogP2.31
Rot. Bonds7

About N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172665565) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172665565
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC NameN-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3ccc(Cn4ccnc4)o3)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C23H30N4O4/c1-15(28)25-20-8-17-10-27(11-18(17)9-22(20)30-13-16-2-3-16)23(29)21-5-4-19(31-21)12-26-7-6-24-14-26/h4-7,14,16-18,20,22H,2-3,8-13H2,1H3,(H,25,28)/t17-,18+,20-,22-/m1/s1
InChIKeyFCBJWSMDLMACRF-BAYUQKDNSA-N
XLogP2.31
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 172665565) is N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3ccc(Cn4ccnc4)o3)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is FCBJWSMDLMACRF-BAYUQKDNSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-15(28)25-20-8-17-10-27(11-18(17)9-22(20)30-13-16-2-3-16)23(29)21-5-4-19(31-21)12-26-7-6-24-14-26/h4-7,14,16-18,20,22H,2-3,8-13H2,1H3,(H,25,28)/t17-,18+,20-,22-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 426.52 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-[5-(imidazol-1-ylmethyl)furan-2-carbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172665565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).