N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide

C28H42N4O6 — CID 68507867

IUPACN-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
SMILESCOCCN1CCN(c2ccc(C(=O)NC(CC(C)(C)C)C(=O)N3C[C@H](OC)[C@H]4OCC(=O)[C@H]43)cc2)CC1
InChIInChI=1S/C28H42N4O6/c1-28(2,3)16-21(27(35)32-17-23(37-5)25-24(32)22(33)18-38-25)29-26(34)19-6-8-20(9-7-19)31-12-10-30(11-13-31)14-15-36-4/h6-9,21,23-25H,10-18H2,1-5H3,(H,29,34)/t21?,23-,24+,25+/m0/s1
InChIKeyNCJNMSCZINKTSJ-BMMKKOKJSA-N
MW530.67 g/mol
LogP1.18
Rot. Bonds9

About N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide

N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide (PubChem CID 68507867) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
PubChem CID68507867
Molecular FormulaC28H42N4O6
Molecular Weight530.67 g/mol
Exact Mass530.31
IUPAC NameN-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
SMILESCOCCN1CCN(c2ccc(C(=O)NC(CC(C)(C)C)C(=O)N3C[C@H](OC)[C@H]4OCC(=O)[C@H]43)cc2)CC1
InChIInChI=1S/C28H42N4O6/c1-28(2,3)16-21(27(35)32-17-23(37-5)25-24(32)22(33)18-38-25)29-26(34)19-6-8-20(9-7-19)31-12-10-30(11-13-31)14-15-36-4/h6-9,21,23-25H,10-18H2,1-5H3,(H,29,34)/t21?,23-,24+,25+/m0/s1
InChIKeyNCJNMSCZINKTSJ-BMMKKOKJSA-N
XLogP1.18
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide with MolForge

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Related Compounds

N-[(2S)-1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 68510814
N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-cyclobutylpiperazin-1-yl)benzamide
CID 68508682
N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68511763
N-[1-[(3aS,6R,6aR)-6-ethyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 67049789
N-[(2S)-1-[(3aS,6R,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-propylpiperazin-1-yl)benzamide
CID 67048846
N-[1-[(3aS,6R,6aR)-3-oxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67048814
4-(4-cyclopropylpiperazin-1-yl)-N-[(2S)-1-(6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]benzamide
CID 70893607
N-[1-[(3aS,6S,6aS)-6-methylsulfanyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 68510259
N-[(2S)-1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 25007631
N-[(2S)-1-[(3aS,6R,6aR)-6-(difluoromethyl)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 67048712
N-[1-[(3aS,6S,6aR)-6-cyclopropyl-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 67048716
N-[1-[(3aS,6R,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]benzamide
CID 68684532

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide?
The IUPAC name of N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide (CID 68507867) is N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide.
What is the SMILES notation for N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide?
The canonical SMILES for N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide is COCCN1CCN(c2ccc(C(=O)NC(CC(C)(C)C)C(=O)N3C[C@H](OC)[C@H]4OCC(=O)[C@H]43)cc2)CC1.
What is the InChIKey of N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide?
The InChIKey is NCJNMSCZINKTSJ-BMMKKOKJSA-N. The full InChI is InChI=1S/C28H42N4O6/c1-28(2,3)16-21(27(35)32-17-23(37-5)25-24(32)22(33)18-38-25)29-26(34)19-6-8-20(9-7-19)31-12-10-30(11-13-31)14-15-36-4/h6-9,21,23-25H,10-18H2,1-5H3,(H,29,34)/t21?,23-,24+,25+/m0/s1.
What are the key properties of N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide?
N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide has a molecular weight of 530.67 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3aS,6S,6aS)-6-methoxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 68507867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).