(2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

C29H38N4O6 — CID 59111042

IUPAC(2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
SMILESCCC1(CC)C(=O)N(C(=O)N[C@H](C)C2=CC3OCOC3C=C2)[C@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C29H38N4O6/c1-5-29(6-2)26(35)33(28(36)30-19(3)21-9-12-23-24(17-21)38-18-37-23)27(29)39-22-10-7-20(8-11-22)25(34)32-15-13-31(4)14-16-32/h7-12,17,19,23-24,27H,5-6,13-16,18H2,1-4H3,(H,30,36)/t19-,23?,24?,27+/m1/s1
InChIKeyJRRYICVHRKRAJZ-DPLZTYMHSA-N
MW538.65 g/mol
LogP2.76
Rot. Bonds7

About (2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide

(2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide (PubChem CID 59111042) has the molecular formula C29H38N4O6 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
PubChem CID59111042
Molecular FormulaC29H38N4O6
Molecular Weight538.65 g/mol
Exact Mass538.28
IUPAC Name(2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
SMILESCCC1(CC)C(=O)N(C(=O)N[C@H](C)C2=CC3OCOC3C=C2)[C@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C29H38N4O6/c1-5-29(6-2)26(35)33(28(36)30-19(3)21-9-12-23-24(17-21)38-18-37-23)27(29)39-22-10-7-20(8-11-22)25(34)32-15-13-31(4)14-16-32/h7-12,17,19,23-24,27H,5-6,13-16,18H2,1-4H3,(H,30,36)/t19-,23?,24?,27+/m1/s1
InChIKeyJRRYICVHRKRAJZ-DPLZTYMHSA-N
XLogP2.76
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide with MolForge

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide
CID 18767415
2-amino-3-methyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pentanamide
CID 119861312
(2R)-N-[1-(1,3-benzodioxol-5-yl)butyl]-3,3-diethyl-2-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenoxy]-4-oxocyclobutane-1-carboxamide
CID 25235204
(1-oxo-1-phenylmethoxypropan-2-yl) 4-[(2S)-3,3-diethyl-1-[[(1S)-1-(4-methylphenyl)butyl]carbamoyl]-4-oxoazetidin-2-yl]oxybenzoate
CID 57322201
(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
2-cyclopropyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 110609674
2-(4-bromophenoxy)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]propanamide
CID 55709018
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]propan-1-one
CID 112721883
(4-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 2995586
[4-[(5-amino-2-pyridinyl)oxy]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 50742570
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide (CID 59111042) is (2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide is CCC1(CC)C(=O)N(C(=O)N[C@H](C)C2=CC3OCOC3C=C2)[C@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide?
The InChIKey is JRRYICVHRKRAJZ-DPLZTYMHSA-N. The full InChI is InChI=1S/C29H38N4O6/c1-5-29(6-2)26(35)33(28(36)30-19(3)21-9-12-23-24(17-21)38-18-37-23)27(29)39-22-10-7-20(8-11-22)25(34)32-15-13-31(4)14-16-32/h7-12,17,19,23-24,27H,5-6,13-16,18H2,1-4H3,(H,30,36)/t19-,23?,24?,27+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide?
(2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)ethyl]-3,3-diethyl-2-[4-(4-methylpiperazine-1-carbonyl)phenoxy]-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 59111042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).