N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C18H25N3O4 — CID 155913999

IUPACN-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-20-6-8-21(9-7-20)13-4-2-12(3-5-13)18(23)19-14-10-24-17-15(22)11-25-16(14)17/h2-5,14-17,22H,6-11H2,1H3,(H,19,23)/t14-,15-,16+,17+/m0/s1
InChIKeyAHHYXNVNJJVIIQ-MWDXBVQZSA-N
MW347.42 g/mol
LogP-0.30
Rot. Bonds3

About N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 155913999) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID155913999
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC NameN-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-20-6-8-21(9-7-20)13-4-2-12(3-5-13)18(23)19-14-10-24-17-15(22)11-25-16(14)17/h2-5,14-17,22H,6-11H2,1H3,(H,19,23)/t14-,15-,16+,17+/m0/s1
InChIKeyAHHYXNVNJJVIIQ-MWDXBVQZSA-N
XLogP-0.30
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide with MolForge

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Related Compounds

N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 91766537
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 156585551
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 156586450
N-[(3S,4R)-3-hydroxyoxan-4-yl]-4-pyrrolidin-1-ylbenzamide
CID 91761594
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methyl-4-oxoquinazoline-7-carboxamide
CID 146040739
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 154571022
N'-ethyl-4-(4-methylpiperazin-1-yl)benzohydrazide
CID 177376836
4-(4-methylpiperazin-1-yl)benzoate
CID 86673981
N-[(3S,4R,5S)-4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]-4-methoxybenzamide
CID 125417422
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-phenylbenzamide
CID 155917126
[6-[4-[4-(trifluoromethyl)piperazin-1-yl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-methylpiperazin-1-yl)benzoate
CID 67129483
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide
CID 155912648

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 155913999) is N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2ccc(C(=O)N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4O)cc2)CC1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is AHHYXNVNJJVIIQ-MWDXBVQZSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-20-6-8-21(9-7-20)13-4-2-12(3-5-13)18(23)19-14-10-24-17-15(22)11-25-16(14)17/h2-5,14-17,22H,6-11H2,1H3,(H,19,23)/t14-,15-,16+,17+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 347.42 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 155913999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).